1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate

C33H38N2O8 — CID 16749307

IUPAC1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(Cc1cn(C(=O)OC(C)(C)C)c3ccc(C(=O)OCC)cc13)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C33H38N2O8/c1-9-40-28(36)20-11-13-26-24(16-20)22(18-34(26)30(38)42-32(3,4)5)15-23-19-35(31(39)43-33(6,7)8)27-14-12-21(17-25(23)27)29(37)41-10-2/h11-14,16-19H,9-10,15H2,1-8H3
InChIKeyOYEIPLPUUGYVQX-UHFFFAOYSA-N
MW590.67 g/mol
LogP7.11
Rot. Bonds6

About 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate (PubChem CID 16749307) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate
PubChem CID16749307
Molecular FormulaC33H38N2O8
Molecular Weight590.67 g/mol
Exact Mass590.26
IUPAC Name1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(Cc1cn(C(=O)OC(C)(C)C)c3ccc(C(=O)OCC)cc13)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C33H38N2O8/c1-9-40-28(36)20-11-13-26-24(16-20)22(18-34(26)30(38)42-32(3,4)5)15-23-19-35(31(39)43-33(6,7)8)27-14-12-21(17-25(23)27)29(37)41-10-2/h11-14,16-19H,9-10,15H2,1-8H3
InChIKeyOYEIPLPUUGYVQX-UHFFFAOYSA-N
XLogP7.11
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate with MolForge

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Related Compounds

Indocate
CID 65776
Amindocate
CID 178144
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
1(3H)-Isobenzofuranone, 3-[4-(diethylamino)phenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 173481
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2-(Dimethylamino)ethyl 2,3-dimethyl-1-benzylindole-5-carboxylate, butanedioic acid
CID 16187245
Methyl 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-carboxylate
CID 14973214
5-ethoxycarbonyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-4-yl)-1H-indole
CID 14973215
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid methyl ester
CID 19936446
Methyl 9-(3-morpholinopropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397328
Methyl 9-[3-[3-(dimethylcarbamoyl)-1-piperidyl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397329
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate (CID 16749307) is 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate is CCOC(=O)c1ccc2c(c1)c(Cc1cn(C(=O)OC(C)(C)C)c3ccc(C(=O)OCC)cc13)cn2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate?
The InChIKey is OYEIPLPUUGYVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-9-40-28(36)20-11-13-26-24(16-20)22(18-34(26)30(38)42-32(3,4)5)15-23-19-35(31(39)43-33(6,7)8)27-14-12-21(17-25(23)27)29(37)41-10-2/h11-14,16-19H,9-10,15H2,1-8H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate has a molecular weight of 590.67 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 3-[[5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1,5-dicarboxylate is sourced from PubChem (CID 16749307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).