3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid

C29H36N4O5 — CID 67359433

IUPAC3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C29H36N4O5/c1-7-9-20(15-25(34)35)33-23-13-12-19(31-27(36)38-29(4,5)6)14-24(23)32(28(33)37)18(3)21-16-30-22-11-8-10-17(2)26(21)22/h8,10-14,16,18,20,30H,7,9,15H2,1-6H3,(H,31,36)(H,34,35)
InChIKeyJQLRUJLOECGBER-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.36
Rot. Bonds8

About 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid

3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 67359433) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID67359433
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C29H36N4O5/c1-7-9-20(15-25(34)35)33-23-13-12-19(31-27(36)38-29(4,5)6)14-24(23)32(28(33)37)18(3)21-16-30-22-11-8-10-17(2)26(21)22/h8,10-14,16,18,20,30H,7,9,15H2,1-6H3,(H,31,36)(H,34,35)
InChIKeyJQLRUJLOECGBER-UHFFFAOYSA-N
XLogP6.36
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzenesulfonyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanamide
CID 67360864
3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
CID 87370014
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
CID 90162227
tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane
CID 158192953
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
CID 71186727
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 10733521
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[1-(pentan-2-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103730984

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 67359433) is 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2cc(NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is JQLRUJLOECGBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-7-9-20(15-25(34)35)33-23-13-12-19(31-27(36)38-29(4,5)6)14-24(23)32(28(33)37)18(3)21-16-30-22-11-8-10-17(2)26(21)22/h8,10-14,16,18,20,30H,7,9,15H2,1-6H3,(H,31,36)(H,34,35).
What are the key properties of 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid?
3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 67359433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).