4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C34H30ClN5O4 — CID 87055221

About 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 87055221) has the molecular formula C34H30ClN5O4 and a molecular weight of 608.10 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 87055221
• Molecular Formula: C34H30ClN5O4
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.20
• IUPAC Name: 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CCNC(=O)c1cc2c(-c3ccc(C(=O)N(CC#N)c4ccc(Cl)cc4)cc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
• InChI: InChI=1S/C34H30ClN5O4/c1-5-37-32(41)28-18-26-27(19-39(4)34(43)30(26)38-28)25-14-9-22(17-29(25)44-31-20(2)7-6-8-21(31)3)33(42)40(16-15-36)24-12-10-23(35)11-13-24/h6-14,17-19,38H,5,16H2,1-4H3,(H,37,41)
• InChIKey: KHWWTEOGKJVZLV-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 120.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 87055221) is 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3ccc(C(=O)N(CC#N)c4ccc(Cl)cc4)cc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.

What is the InChIKey of 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is KHWWTEOGKJVZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN5O4/c1-5-37-32(41)28-18-26-27(19-39(4)34(43)30(26)38-28)25-14-9-22(17-29(25)44-31-20(2)7-6-8-21(31)3)33(42)40(16-15-36)24-12-10-23(35)11-13-24/h6-14,17-19,38H,5,16H2,1-4H3,(H,37,41).

What are the key properties of 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 608.10 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 87055221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).