N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

C27H26Cl3N3O — CID 24760873

About N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 24760873) has the molecular formula C27H26Cl3N3O and a molecular weight of 514.88 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
• PubChem CID: 24760873
• Molecular Formula: C27H26Cl3N3O
• Molecular Weight: 514.88 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
• SMILES: CC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)c2nc(Cl)cc3cc[nH]c23)cc1
• InChI: InChI=1S/C27H26Cl3N3O/c1-27(2,3)20-7-4-18(5-8-20)16-33(13-11-17-6-9-21(28)22(29)14-17)26(34)25-24-19(10-12-31-24)15-23(30)32-25/h4-10,12,14-15,31H,11,13,16H2,1-3H3
• InChIKey: RDCFGWBYCPOPJR-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.88
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 24760873) is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)c2nc(Cl)cc3cc[nH]c23)cc1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The InChIKey is RDCFGWBYCPOPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N3O/c1-27(2,3)20-7-4-18(5-8-20)16-33(13-11-17-6-9-21(28)22(29)14-17)26(34)25-24-19(10-12-31-24)15-23(30)32-25/h4-10,12,14-15,31H,11,13,16H2,1-3H3.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 514.88 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 24760873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).