bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid

C68H79BrN5O17P3Si — CID 159981925

IUPACbromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
SMILESCCOC(=O)c1ccc2c(c1)c(CP(=O)(OCC)OCC)cn2C.CCOP(=O)(OCC)C(C(=O)Nc1ccc2ccccc2c1)c1cn(C)c2ccc(C(=O)O)cc12.C[Si](C)(C)Br.Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C26H27N2O6P.C22H19N2O6P.C17H24NO5P.C3H9BrSi/c1-4-33-35(32,34-5-2)24(22-16-28(3)23-13-11-19(26(30)31)15-21(22)23)25(29)27-20-12-10-17-8-6-7-9-18(17)14-20;1-24-12-18(17-11-15(22(26)27)7-9-19(17)24)20(31(28,29)30)21(25)23-16-8-6-13-4-2-3-5-14(13)10-16;1-5-21-17(19)13-8-9-16-15(10-13)14(11-18(16)4)12-24(20,22-6-2)23-7-3;1-5(2,3)4/h6-16,24H,4-5H2,1-3H3,(H,27,29)(H,30,31);2-12,20H,1H3,(H,23,25)(H,26,27)(H2,28,29,30);8-11H,5-7,12H2,1-4H3;1-3H3
InChIKeyOFWNDGPVQIUUQF-UHFFFAOYSA-N
MW1439.31 g/mol
LogP16.20
Rot. Bonds22

About bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid

bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid (PubChem CID 159981925) has the molecular formula C68H79BrN5O17P3Si and a molecular weight of 1439.31 g/mol. Its IUPAC name is bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid.

Molecular Properties

Compound Namebromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
PubChem CID159981925
Molecular FormulaC68H79BrN5O17P3Si
Molecular Weight1439.31 g/mol
Exact Mass1437.36
IUPAC Namebromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
SMILESCCOC(=O)c1ccc2c(c1)c(CP(=O)(OCC)OCC)cn2C.CCOP(=O)(OCC)C(C(=O)Nc1ccc2ccccc2c1)c1cn(C)c2ccc(C(=O)O)cc12.C[Si](C)(C)Br.Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C26H27N2O6P.C22H19N2O6P.C17H24NO5P.C3H9BrSi/c1-4-33-35(32,34-5-2)24(22-16-28(3)23-13-11-19(26(30)31)15-21(22)23)25(29)27-20-12-10-17-8-6-7-9-18(17)14-20;1-24-12-18(17-11-15(22(26)27)7-9-19(17)24)20(31(28,29)30)21(25)23-16-8-6-13-4-2-3-5-14(13)10-16;1-5-21-17(19)13-8-9-16-15(10-13)14(11-18(16)4)12-24(20,22-6-2)23-7-3;1-5(2,3)4/h6-16,24H,4-5H2,1-3H3,(H,27,29)(H,30,31);2-12,20H,1H3,(H,23,25)(H,26,27)(H2,28,29,30);8-11H,5-7,12H2,1-4H3;1-3H3
InChIKeyOFWNDGPVQIUUQF-UHFFFAOYSA-N
XLogP16.20
TPSA302.48 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001439.31
LogP ≤ 516.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid?
The IUPAC name of bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid (CID 159981925) is bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid.
What is the SMILES notation for bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid?
The canonical SMILES for bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid is CCOC(=O)c1ccc2c(c1)c(CP(=O)(OCC)OCC)cn2C.CCOP(=O)(OCC)C(C(=O)Nc1ccc2ccccc2c1)c1cn(C)c2ccc(C(=O)O)cc12.C[Si](C)(C)Br.Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(C(=O)O)ccc21.
What is the InChIKey of bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid?
The InChIKey is OFWNDGPVQIUUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O6P.C22H19N2O6P.C17H24NO5P.C3H9BrSi/c1-4-33-35(32,34-5-2)24(22-16-28(3)23-13-11-19(26(30)31)15-21(22)23)25(29)27-20-12-10-17-8-6-7-9-18(17)14-20;1-24-12-18(17-11-15(22(26)27)7-9-19(17)24)20(31(28,29)30)21(25)23-16-8-6-13-4-2-3-5-14(13)10-16;1-5-21-17(19)13-8-9-16-15(10-13)14(11-18(16)4)12-24(20,22-6-2)23-7-3;1-5(2,3)4/h6-16,24H,4-5H2,1-3H3,(H,27,29)(H,30,31);2-12,20H,1H3,(H,23,25)(H,26,27)(H2,28,29,30);8-11H,5-7,12H2,1-4H3;1-3H3.
What are the key properties of bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid?
bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid has a molecular weight of 1439.31 g/mol, XLogP of 16.20, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid is sourced from PubChem (CID 159981925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).