N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide

C27H26ClFN4O2 — CID 15983962

IUPACN-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(Cl)nc1)n2Cc1ccccc1F
InChIInChI=1S/C27H26ClFN4O2/c1-27(2,3)14-25(34)31-19-8-10-22-18(12-19)13-23(26(35)32-20-9-11-24(28)30-15-20)33(22)16-17-6-4-5-7-21(17)29/h4-13,15H,14,16H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyJHKWHKDEMRPRGE-UHFFFAOYSA-N
MW492.98 g/mol
LogP6.50
Rot. Bonds6

About N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide

N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (PubChem CID 15983962) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
PubChem CID15983962
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC NameN-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(Cl)nc1)n2Cc1ccccc1F
InChIInChI=1S/C27H26ClFN4O2/c1-27(2,3)14-25(34)31-19-8-10-22-18(12-19)13-23(26(35)32-20-9-11-24(28)30-15-20)33(22)16-17-6-4-5-7-21(17)29/h4-13,15H,14,16H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyJHKWHKDEMRPRGE-UHFFFAOYSA-N
XLogP6.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (CID 15983962) is N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(Cl)nc1)n2Cc1ccccc1F.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The InChIKey is JHKWHKDEMRPRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-27(2,3)14-25(34)31-19-8-10-22-18(12-19)13-23(26(35)32-20-9-11-24(28)30-15-20)33(22)16-17-6-4-5-7-21(17)29/h4-13,15H,14,16H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide has a molecular weight of 492.98 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 15983962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).