tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid

C76H82N4O11 — CID 158889868

IUPACtert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid
SMILESCOc1ccc(CN)c(OC)c1.COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c(OC)c1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C38H40N2O5.C29H29NO4.C9H13NO2/c1-24-25(2)40(23-26-12-14-27(15-13-26)31-10-8-9-11-32(31)37(42)45-38(3,4)5)34-19-17-28(20-33(24)34)36(41)39-22-29-16-18-30(43-6)21-35(29)44-7;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;1-11-8-4-3-7(6-10)9(5-8)12-2/h8-21H,22-23H2,1-7H3,(H,39,41);6-16H,17H2,1-5H3,(H,31,32);3-5H,6,10H2,1-2H3
InChIKeyJECAAZCDGPSOSP-UHFFFAOYSA-N
MW1227.51 g/mol
LogP15.67
Rot. Bonds17

About tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid

tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid (PubChem CID 158889868) has the molecular formula C76H82N4O11 and a molecular weight of 1227.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid
PubChem CID158889868
Molecular FormulaC76H82N4O11
Molecular Weight1227.51 g/mol
Exact Mass1226.60
IUPAC Nametert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid
SMILESCOc1ccc(CN)c(OC)c1.COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c(OC)c1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C38H40N2O5.C29H29NO4.C9H13NO2/c1-24-25(2)40(23-26-12-14-27(15-13-26)31-10-8-9-11-32(31)37(42)45-38(3,4)5)34-19-17-28(20-33(24)34)36(41)39-22-29-16-18-30(43-6)21-35(29)44-7;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;1-11-8-4-3-7(6-10)9(5-8)12-2/h8-21H,22-23H2,1-7H3,(H,39,41);6-16H,17H2,1-5H3,(H,31,32);3-5H,6,10H2,1-2H3
InChIKeyJECAAZCDGPSOSP-UHFFFAOYSA-N
XLogP15.67
TPSA191.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.51
LogP ≤ 515.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid with MolForge

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Related Compounds

N-(2,6-dimethoxybenzyl)-1-benzyl-5-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)propyl)-1H-indole-2-carboxamide
CID 10077662
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
4'-((5-(3-methoxybenzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 53239857
4'-((5-(benzo[d][1,3]dioxol-5-ylmethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074731
2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074807
N-[(2,4-Dimethoxyphenyl)methyl]-1-ethyl-2,3-dimethyl-1H-indole-5-carboxamide
CID 16025784
2-[4-[[5-[(4-Hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 155510840
2-{5-[3-(4-Carboxy-phenyl)-3-oxo-E-propenyl]-2,4-dimethoxy-phenyl}-indole-1-carboxylic acid tert-butyl ester
CID 16115624
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71075689
2-[4-[[5-[[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53389229
2-[4-[[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53389241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid (CID 158889868) is tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid is COc1ccc(CN)c(OC)c1.COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c(OC)c1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is JECAAZCDGPSOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O5.C29H29NO4.C9H13NO2/c1-24-25(2)40(23-26-12-14-27(15-13-26)31-10-8-9-11-32(31)37(42)45-38(3,4)5)34-19-17-28(20-33(24)34)36(41)39-22-29-16-18-30(43-6)21-35(29)44-7;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;1-11-8-4-3-7(6-10)9(5-8)12-2/h8-21H,22-23H2,1-7H3,(H,39,41);6-16H,17H2,1-5H3,(H,31,32);3-5H,6,10H2,1-2H3.
What are the key properties of tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid?
tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 1227.51 g/mol, XLogP of 15.67, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;(2,4-dimethoxyphenyl)methanamine;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 158889868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).