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

C24H27N5O3 — CID 162396201

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)Cc3cccnc3)cc12
InChIInChI=1S/C24H27N5O3/c1-15(2)10-20(23(30)27-17(13-25)11-16-6-5-9-26-14-16)29-24(31)21-12-18-19(28-21)7-4-8-22(18)32-3/h4-9,12,14-15,17,20,28H,10-11H2,1-3H3,(H,27,30)(H,29,31)/t17-,20-/m0/s1
InChIKeyGEGNVEXTLTZWPP-PXNSSMCTSA-N
MW433.51 g/mol
LogP2.97
Rot. Bonds9

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

N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 162396201) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID162396201
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)Cc3cccnc3)cc12
InChIInChI=1S/C24H27N5O3/c1-15(2)10-20(23(30)27-17(13-25)11-16-6-5-9-26-14-16)29-24(31)21-12-18-19(28-21)7-4-8-22(18)32-3/h4-9,12,14-15,17,20,28H,10-11H2,1-3H3,(H,27,30)(H,29,31)/t17-,20-/m0/s1
InChIKeyGEGNVEXTLTZWPP-PXNSSMCTSA-N
XLogP2.97
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162466407
N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162396204
N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162479409
N-[(2S)-1-[(2-amino-2-oxo-1-pyridin-3-ylethyl)amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162478789
N-[1-[[1-cyano-2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162478815
4-methoxy-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 4910202
N-[(2S)-1-[[(1R,2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162396181
methyl 3-(1H-imidazol-5-yl)-2-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoate
CID 175458583
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 161301437
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-propoxy-1H-indole-2-carboxamide
CID 162396238

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 162396201) is N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)Cc3cccnc3)cc12.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is GEGNVEXTLTZWPP-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15(2)10-20(23(30)27-17(13-25)11-16-6-5-9-26-14-16)29-24(31)21-12-18-19(28-21)7-4-8-22(18)32-3/h4-9,12,14-15,17,20,28H,10-11H2,1-3H3,(H,27,30)(H,29,31)/t17-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 162396201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).