N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide

C27H33N3O4 — CID 163621061

IUPACN-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide
SMILESCOc1cccc2[nH]c(C(=O)CC(CC3(C)CC3)C(=O)NC(C#N)CC3CCCCC3=O)cc12
InChIInChI=1S/C27H33N3O4/c1-27(10-11-27)15-18(26(33)29-19(16-28)12-17-6-3-4-8-23(17)31)13-24(32)22-14-20-21(30-22)7-5-9-25(20)34-2/h5,7,9,14,17-19,30H,3-4,6,8,10-13,15H2,1-2H3,(H,29,33)
InChIKeyHODGUQSBELBWMQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.71
Rot. Bonds10

About N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide

N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide (PubChem CID 163621061) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide
PubChem CID163621061
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide
SMILESCOc1cccc2[nH]c(C(=O)CC(CC3(C)CC3)C(=O)NC(C#N)CC3CCCCC3=O)cc12
InChIInChI=1S/C27H33N3O4/c1-27(10-11-27)15-18(26(33)29-19(16-28)12-17-6-3-4-8-23(17)31)13-24(32)22-14-20-21(30-22)7-5-9-25(20)34-2/h5,7,9,14,17-19,30H,3-4,6,8,10-13,15H2,1-2H3,(H,29,33)
InChIKeyHODGUQSBELBWMQ-UHFFFAOYSA-N
XLogP4.71
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 157340956
(2R)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163444399
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
CID 159806233
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 159426689
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163538061
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-aza-5-silaspiro[4.4]nonane-3-carboxamide
CID 163967982
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 160644653
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163664793
(2R)-N-[(1S)-2-[(1R)-4-chloro-2-oxo-1,3-dihydroinden-1-yl]-1-cyanoethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163811675
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-1-oxopent-4-yn-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino]-1-oxopent-4-yn-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 158226273
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163919009
N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163662866

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide?
The IUPAC name of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide (CID 163621061) is N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide?
The canonical SMILES for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide is COc1cccc2[nH]c(C(=O)CC(CC3(C)CC3)C(=O)NC(C#N)CC3CCCCC3=O)cc12.
What is the InChIKey of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide?
The InChIKey is HODGUQSBELBWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-27(10-11-27)15-18(26(33)29-19(16-28)12-17-6-3-4-8-23(17)31)13-24(32)22-14-20-21(30-22)7-5-9-25(20)34-2/h5,7,9,14,17-19,30H,3-4,6,8,10-13,15H2,1-2H3,(H,29,33).
What are the key properties of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide?
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide has a molecular weight of 463.58 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 163621061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).