N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C23H28N6O3 — CID 162479409

IUPACN-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(C#N)Cc3cn(C)cn3)cc12
InChIInChI=1S/C23H28N6O3/c1-14(2)8-19(22(30)26-15(11-24)9-16-12-29(3)13-25-16)28-23(31)20-10-17-18(27-20)6-5-7-21(17)32-4/h5-7,10,12-15,19,27H,8-9H2,1-4H3,(H,26,30)(H,28,31)
InChIKeyDEGXQYBTURVQMD-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.31
Rot. Bonds9

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

N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 162479409) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID162479409
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(C#N)Cc3cn(C)cn3)cc12
InChIInChI=1S/C23H28N6O3/c1-14(2)8-19(22(30)26-15(11-24)9-16-12-29(3)13-25-16)28-23(31)20-10-17-18(27-20)6-5-7-21(17)32-4/h5-7,10,12-15,19,27H,8-9H2,1-4H3,(H,26,30)(H,28,31)
InChIKeyDEGXQYBTURVQMD-UHFFFAOYSA-N
XLogP2.31
TPSA124.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[1-amino-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744988
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
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-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162478815
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
N-[1-[[1-chloro-6-(dimethylamino)-2,6-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 72989602
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-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide
CID 143239747
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of 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) is N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(C#N)Cc3cn(C)cn3)cc12.
What is the InChIKey of N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is DEGXQYBTURVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-14(2)8-19(22(30)26-15(11-24)9-16-12-29(3)13-25-16)28-23(31)20-10-17-18(27-20)6-5-7-21(17)32-4/h5-7,10,12-15,19,27H,8-9H2,1-4H3,(H,26,30)(H,28,31).
What are the key properties of N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 162479409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).