N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C23H28FN5O4 — CID 175458554

IUPACN-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NC(CC(C)(C)F)C(=O)NC(C#N)C[C@@H]3CCNC3=O)cc12
InChIInChI=1S/C23H28FN5O4/c1-23(2,24)11-18(22(32)27-14(12-25)9-13-7-8-26-20(13)30)29-21(31)17-10-15-16(28-17)5-4-6-19(15)33-3/h4-6,10,13-14,18,28H,7-9,11H2,1-3H3,(H,26,30)(H,27,32)(H,29,31)/t13-,14?,18?/m0/s1
InChIKeyHKCFPFMJGIDNAK-VNSJNIRKSA-N
MW457.51 g/mol
LogP1.95
Rot. Bonds9

About N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 175458554) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID175458554
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC NameN-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NC(CC(C)(C)F)C(=O)NC(C#N)C[C@@H]3CCNC3=O)cc12
InChIInChI=1S/C23H28FN5O4/c1-23(2,24)11-18(22(32)27-14(12-25)9-13-7-8-26-20(13)30)29-21(31)17-10-15-16(28-17)5-4-6-19(15)33-3/h4-6,10,13-14,18,28H,7-9,11H2,1-3H3,(H,26,30)(H,27,32)(H,29,31)/t13-,14?,18?/m0/s1
InChIKeyHKCFPFMJGIDNAK-VNSJNIRKSA-N
XLogP1.95
TPSA136.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[1-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 175458342
N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749460
N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide
CID 162778326
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167691438
N-[(2S)-1-[[(1S)-1-cyano-3-[(3R)-2-oxopyrrolidin-3-yl]propyl]amino]-5,5,5-trifluoro-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167278841
N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749439
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166744822
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 165416296
N-[1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 11583936
N-[1-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166745002
N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163688655
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-7-methyl-1H-indole-2-carboxamide
CID 162396419

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 175458554) is N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(CC(C)(C)F)C(=O)NC(C#N)C[C@@H]3CCNC3=O)cc12.
What is the InChIKey of N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is HKCFPFMJGIDNAK-VNSJNIRKSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-23(2,24)11-18(22(32)27-14(12-25)9-13-7-8-26-20(13)30)29-21(31)17-10-15-16(28-17)5-4-6-19(15)33-3/h4-6,10,13-14,18,28H,7-9,11H2,1-3H3,(H,26,30)(H,27,32)(H,29,31)/t13-,14?,18?/m0/s1.
What are the key properties of N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 175458554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).