benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate

C160H182BrF4N8O41P5 — CID 164991510

IUPACbenzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2[nH]1.CCOC(=O)c1cc2cc(C)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(CBr)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(CP(=O)(OCC)OCC)ccc2n1C(=O)OC(C)(C)C.CCOP(=O)(Cc1ccc2[nH]c(C(=O)OCc3ccccc3)cc2c1)OCC.CCOP(=O)(Cc1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1)OCC.CCOP(=O)(OCC)C(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.CCOP(=O)(OCC)C(F)(F)c1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1
InChIInChI=1S/C29H28F2NO7P.C29H30NO7P.C21H30NO7P.C21H24NO5P.C17H20BrNO4.C17H21NO4.C14H16F2NO5P.C12H13NO2/c1-3-38-40(35,39-4-2)29(30,31)24-15-16-25-23(17-24)18-26(27(33)36-19-21-11-7-5-8-12-21)32(25)28(34)37-20-22-13-9-6-10-14-22;1-3-36-38(33,37-4-2)21-24-15-16-26-25(17-24)18-27(28(31)34-19-22-11-7-5-8-12-22)30(26)29(32)35-20-23-13-9-6-10-14-23;1-7-26-19(23)18-13-16-12-15(14-30(25,27-8-2)28-9-3)10-11-17(16)22(18)20(24)29-21(4,5)6;1-3-26-28(24,27-4-2)15-17-10-11-19-18(12-17)13-20(22-19)21(23)25-14-16-8-6-5-7-9-16;1-5-22-15(20)14-9-12-8-11(10-18)6-7-13(12)19(14)16(21)23-17(2,3)4;1-6-21-15(19)14-10-12-9-11(2)7-8-13(12)18(14)16(20)22-17(3,4)5;1-3-21-23(20,22-4-2)14(15,16)10-5-6-11-9(7-10)8-12(17-11)13(18)19;1-3-15-12(14)11-7-9-6-8(2)4-5-10(9)13-11/h5-18H,3-4,19-20H2,1-2H3;5-18H,3-4,19-21H2,1-2H3;10-13H,7-9,14H2,1-6H3;5-13,22H,3-4,14-15H2,1-2H3;6-9H,5,10H2,1-4H3;7-10H,6H2,1-5H3;5-8,17H,3-4H2,1-2H3,(H,18,19);4-7,13H,3H2,1-2H3
InChIKeyGXQSMWJNAKNHFT-UHFFFAOYSA-N
MW3184.00 g/mol
LogP40.35
Rot. Bonds53

About benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate

benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate (PubChem CID 164991510) has the molecular formula C160H182BrF4N8O41P5 and a molecular weight of 3184.00 g/mol. Its IUPAC name is benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate
PubChem CID164991510
Molecular FormulaC160H182BrF4N8O41P5
Molecular Weight3184.00 g/mol
Exact Mass3181.02
IUPAC Namebenzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2[nH]1.CCOC(=O)c1cc2cc(C)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(CBr)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(CP(=O)(OCC)OCC)ccc2n1C(=O)OC(C)(C)C.CCOP(=O)(Cc1ccc2[nH]c(C(=O)OCc3ccccc3)cc2c1)OCC.CCOP(=O)(Cc1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1)OCC.CCOP(=O)(OCC)C(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.CCOP(=O)(OCC)C(F)(F)c1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1
InChIInChI=1S/C29H28F2NO7P.C29H30NO7P.C21H30NO7P.C21H24NO5P.C17H20BrNO4.C17H21NO4.C14H16F2NO5P.C12H13NO2/c1-3-38-40(35,39-4-2)29(30,31)24-15-16-25-23(17-24)18-26(27(33)36-19-21-11-7-5-8-12-21)32(25)28(34)37-20-22-13-9-6-10-14-22;1-3-36-38(33,37-4-2)21-24-15-16-26-25(17-24)18-27(28(31)34-19-22-11-7-5-8-12-22)30(26)29(32)35-20-23-13-9-6-10-14-23;1-7-26-19(23)18-13-16-12-15(14-30(25,27-8-2)28-9-3)10-11-17(16)22(18)20(24)29-21(4,5)6;1-3-26-28(24,27-4-2)15-17-10-11-19-18(12-17)13-20(22-19)21(23)25-14-16-8-6-5-7-9-16;1-5-22-15(20)14-9-12-8-11(10-18)6-7-13(12)19(14)16(21)23-17(2,3)4;1-6-21-15(19)14-10-12-9-11(2)7-8-13(12)18(14)16(20)22-17(3,4)5;1-3-21-23(20,22-4-2)14(15,16)10-5-6-11-9(7-10)8-12(17-11)13(18)19;1-3-15-12(14)11-7-9-6-8(2)4-5-10(9)13-11/h5-18H,3-4,19-20H2,1-2H3;5-18H,3-4,19-21H2,1-2H3;10-13H,7-9,14H2,1-6H3;5-13,22H,3-4,14-15H2,1-2H3;6-9H,5,10H2,1-4H3;7-10H,6H2,1-5H3;5-8,17H,3-4H2,1-2H3,(H,18,19);4-7,13H,3H2,1-2H3
InChIKeyGXQSMWJNAKNHFT-UHFFFAOYSA-N
XLogP40.35
TPSA602.57 Ų
H-Bond Donors4
H-Bond Acceptors45
Rotatable Bonds53
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003184.00
LogP ≤ 540.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate?
The IUPAC name of benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate (CID 164991510) is benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(C)ccc2[nH]1.CCOC(=O)c1cc2cc(C)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(CBr)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(CP(=O)(OCC)OCC)ccc2n1C(=O)OC(C)(C)C.CCOP(=O)(Cc1ccc2[nH]c(C(=O)OCc3ccccc3)cc2c1)OCC.CCOP(=O)(Cc1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1)OCC.CCOP(=O)(OCC)C(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.CCOP(=O)(OCC)C(F)(F)c1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate?
The InChIKey is GXQSMWJNAKNHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2NO7P.C29H30NO7P.C21H30NO7P.C21H24NO5P.C17H20BrNO4.C17H21NO4.C14H16F2NO5P.C12H13NO2/c1-3-38-40(35,39-4-2)29(30,31)24-15-16-25-23(17-24)18-26(27(33)36-19-21-11-7-5-8-12-21)32(25)28(34)37-20-22-13-9-6-10-14-22;1-3-36-38(33,37-4-2)21-24-15-16-26-25(17-24)18-27(28(31)34-19-22-11-7-5-8-12-22)30(26)29(32)35-20-23-13-9-6-10-14-23;1-7-26-19(23)18-13-16-12-15(14-30(25,27-8-2)28-9-3)10-11-17(16)22(18)20(24)29-21(4,5)6;1-3-26-28(24,27-4-2)15-17-10-11-19-18(12-17)13-20(22-19)21(23)25-14-16-8-6-5-7-9-16;1-5-22-15(20)14-9-12-8-11(10-18)6-7-13(12)19(14)16(21)23-17(2,3)4;1-6-21-15(19)14-10-12-9-11(2)7-8-13(12)18(14)16(20)22-17(3,4)5;1-3-21-23(20,22-4-2)14(15,16)10-5-6-11-9(7-10)8-12(17-11)13(18)19;1-3-15-12(14)11-7-9-6-8(2)4-5-10(9)13-11/h5-18H,3-4,19-20H2,1-2H3;5-18H,3-4,19-21H2,1-2H3;10-13H,7-9,14H2,1-6H3;5-13,22H,3-4,14-15H2,1-2H3;6-9H,5,10H2,1-4H3;7-10H,6H2,1-5H3;5-8,17H,3-4H2,1-2H3,(H,18,19);4-7,13H,3H2,1-2H3.
What are the key properties of benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate?
benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate has a molecular weight of 3184.00 g/mol, XLogP of 40.35, 53 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate;1-O-tert-butyl 2-O-ethyl 5-(bromomethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate;dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate;dibenzyl 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylate;5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carboxylic acid;ethyl 5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 164991510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).