N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide

C30H31N3O4 — CID 163710964

IUPACN-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
SMILESCOc1cccc2[nH]c(C(=O)CC(CC3CC3)C(=O)NC(C#N)CC3C(=O)Cc4cccc(C)c43)cc12
InChIInChI=1S/C30H31N3O4/c1-17-5-3-6-19-12-26(34)23(29(17)19)14-21(16-31)32-30(36)20(11-18-9-10-18)13-27(35)25-15-22-24(33-25)7-4-8-28(22)37-2/h3-8,15,18,20-21,23,33H,9-14H2,1-2H3,(H,32,36)
InChIKeyKJEGOAKZBMIXSO-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.78
Rot. Bonds10

About N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide

N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide (PubChem CID 163710964) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
PubChem CID163710964
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC NameN-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
SMILESCOc1cccc2[nH]c(C(=O)CC(CC3CC3)C(=O)NC(C#N)CC3C(=O)Cc4cccc(C)c43)cc12
InChIInChI=1S/C30H31N3O4/c1-17-5-3-6-19-12-26(34)23(29(17)19)14-21(16-31)32-30(36)20(11-18-9-10-18)13-27(35)25-15-22-24(33-25)7-4-8-28(22)37-2/h3-8,15,18,20-21,23,33H,9-14H2,1-2H3,(H,32,36)
InChIKeyKJEGOAKZBMIXSO-UHFFFAOYSA-N
XLogP4.78
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide with MolForge

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Related Compounds

(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-[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
(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 157340956
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 162015316
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide
CID 163616996
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide
CID 163621061
(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
(2R)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 158044758
(2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163897200
N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167077021
(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 161478061
methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate
CID 163461418

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?
The IUPAC name of N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide (CID 163710964) is N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide is COc1cccc2[nH]c(C(=O)CC(CC3CC3)C(=O)NC(C#N)CC3C(=O)Cc4cccc(C)c43)cc12.
What is the InChIKey of N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?
The InChIKey is KJEGOAKZBMIXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-17-5-3-6-19-12-26(34)23(29(17)19)14-21(16-31)32-30(36)20(11-18-9-10-18)13-27(35)25-15-22-24(33-25)7-4-8-28(22)37-2/h3-8,15,18,20-21,23,33H,9-14H2,1-2H3,(H,32,36).
What are the key properties of N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?
N-[1-cyano-2-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide has a molecular weight of 497.60 g/mol, XLogP of 4.78, 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-(7-methyl-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 163710964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).