(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

C29H28ClN3O4 — CID 163811675

IUPAC(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
SMILESCOc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@H]3C(=O)Cc4c(Cl)cccc43)cc12
InChIInChI=1S/C29H28ClN3O4/c1-37-28-7-3-6-24-22(28)13-25(33-24)27(35)11-17(10-16-8-9-16)29(36)32-18(15-31)12-21-19-4-2-5-23(30)20(19)14-26(21)34/h2-7,13,16-18,21,33H,8-12,14H2,1H3,(H,32,36)/t17-,18+,21-/m1/s1
InChIKeyNNURMWQREJCEMR-LVCYWYKZSA-N
MW518.01 g/mol
LogP5.13
Rot. Bonds10

About (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

(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 (PubChem CID 163811675) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163811675
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Name(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
SMILESCOc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@H]3C(=O)Cc4c(Cl)cccc43)cc12
InChIInChI=1S/C29H28ClN3O4/c1-37-28-7-3-6-24-22(28)13-25(33-24)27(35)11-17(10-16-8-9-16)29(36)32-18(15-31)12-21-19-4-2-5-23(30)20(19)14-26(21)34/h2-7,13,16-18,21,33H,8-12,14H2,1H3,(H,32,36)/t17-,18+,21-/m1/s1
InChIKeyNNURMWQREJCEMR-LVCYWYKZSA-N
XLogP5.13
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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)-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-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
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
(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)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
CID 163485989
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2[nH]c(C(=O)C[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@H]3C(=O)Cc4c(Cl)cccc43)cc12.
What is the InChIKey of (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?
The InChIKey is NNURMWQREJCEMR-LVCYWYKZSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-37-28-7-3-6-24-22(28)13-25(33-24)27(35)11-17(10-16-8-9-16)29(36)32-18(15-31)12-21-19-4-2-5-23(30)20(19)14-26(21)34/h2-7,13,16-18,21,33H,8-12,14H2,1H3,(H,32,36)/t17-,18+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.01 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163811675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).