1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide

C25H22N4O3 — CID 88984558

IUPAC1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCc1ccc(Cn2ccc3ccnc(C(=O)N[C@@H](C)c4ccc(C(=O)N=O)cc4)c32)cc1
InChIInChI=1S/C25H22N4O3/c1-16-3-5-18(6-4-16)15-29-14-12-20-11-13-26-22(23(20)29)25(31)27-17(2)19-7-9-21(10-8-19)24(30)28-32/h3-14,17H,15H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyCTSLSCBVZWWMNG-KRWDZBQOSA-N
MW426.48 g/mol
LogP4.79
Rot. Bonds6

About 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide

1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 88984558) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID88984558
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCc1ccc(Cn2ccc3ccnc(C(=O)N[C@@H](C)c4ccc(C(=O)N=O)cc4)c32)cc1
InChIInChI=1S/C25H22N4O3/c1-16-3-5-18(6-4-16)15-29-14-12-20-11-13-26-22(23(20)29)25(31)27-17(2)19-7-9-21(10-8-19)24(30)28-32/h3-14,17H,15H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyCTSLSCBVZWWMNG-KRWDZBQOSA-N
XLogP4.79
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide (CID 88984558) is 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide is Cc1ccc(Cn2ccc3ccnc(C(=O)N[C@@H](C)c4ccc(C(=O)N=O)cc4)c32)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is CTSLSCBVZWWMNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16-3-5-18(6-4-16)15-29-14-12-20-11-13-26-22(23(20)29)25(31)27-17(2)19-7-9-21(10-8-19)24(30)28-32/h3-14,17H,15H2,1-2H3,(H,27,31)/t17-/m0/s1.
What are the key properties of 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide?
1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 88984558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).