(2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide

C25H27BrFN3O3 — CID 163432800

IUPAC(2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
SMILESN#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Br)c2[nH]1)CC1CC1
InChIInChI=1S/C25H27BrFN3O3/c26-23-19(27)8-7-16-11-20(30-24(16)23)22(32)12-17(9-14-5-6-14)25(33)29-18(13-28)10-15-3-1-2-4-21(15)31/h7-8,11,14-15,17-18,30H,1-6,9-10,12H2,(H,29,33)/t15-,17+,18-/m0/s1
InChIKeyARYKMHCXGKEYPF-JQHSSLGASA-N
MW516.41 g/mol
LogP5.22
Rot. Bonds9

About (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide

(2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide (PubChem CID 163432800) has the molecular formula C25H27BrFN3O3 and a molecular weight of 516.41 g/mol. Its IUPAC name is (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
PubChem CID163432800
Molecular FormulaC25H27BrFN3O3
Molecular Weight516.41 g/mol
Exact Mass515.12
IUPAC Name(2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
SMILESN#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Br)c2[nH]1)CC1CC1
InChIInChI=1S/C25H27BrFN3O3/c26-23-19(27)8-7-16-11-20(30-24(16)23)22(32)12-17(9-14-5-6-14)25(33)29-18(13-28)10-15-3-1-2-4-21(15)31/h7-8,11,14-15,17-18,30H,1-6,9-10,12H2,(H,29,33)/t15-,17+,18-/m0/s1
InChIKeyARYKMHCXGKEYPF-JQHSSLGASA-N
XLogP5.22
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide
CID 163457933
lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-bromo-5-fluoro-1H-indole-2-carboxylic acid;(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide;ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-bromo-5-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydroxide;hydrochloride
CID 167640277
7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide
CID 170026304
(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
(2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide
CID 163723612
(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 157340956
lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide;(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide;ethyl 4-(trifluoromethyl)-1H-indole-2-carboxylate;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;4-(trifluoromethyl)-1H-indole-2-carboxylic acid;hydroxide;hydrate;hydrochloride
CID 163737154
(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-(6,7-dichloro-1H-indol-2-yl)-4-oxobutanamide;(2S)-3-cyclopropyl-2-methylpropanoic acid;6,7-dichloro-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(6,7-dichloro-1H-indol-2-yl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
CID 163578155
(2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
CID 163690469
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-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(6,7-dichloro-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163616314
(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide
CID 163737155

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The IUPAC name of (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide (CID 163432800) is (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide.
What is the SMILES notation for (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The canonical SMILES for (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide is N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Br)c2[nH]1)CC1CC1.
What is the InChIKey of (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The InChIKey is ARYKMHCXGKEYPF-JQHSSLGASA-N. The full InChI is InChI=1S/C25H27BrFN3O3/c26-23-19(27)8-7-16-11-20(30-24(16)23)22(32)12-17(9-14-5-6-14)25(33)29-18(13-28)10-15-3-1-2-4-21(15)31/h7-8,11,14-15,17-18,30H,1-6,9-10,12H2,(H,29,33)/t15-,17+,18-/m0/s1.
What are the key properties of (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
(2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide has a molecular weight of 516.41 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide is sourced from PubChem (CID 163432800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).