2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide

C29H25FN4O2 — CID 50750879

IUPAC2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide
SMILESCOc1ccccc1NC(c1ccccn1)c1c(C)[nH]c2ccc(NC(=O)c3ccccc3F)cc12
InChIInChI=1S/C29H25FN4O2/c1-18-27(28(25-12-7-8-16-31-25)34-24-11-5-6-13-26(24)36-2)21-17-19(14-15-23(21)32-18)33-29(35)20-9-3-4-10-22(20)30/h3-17,28,32,34H,1-2H3,(H,33,35)
InChIKeyCVFWBJKAYDBVKD-UHFFFAOYSA-N
MW480.54 g/mol
LogP6.47
Rot. Bonds7

About 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide

2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide (PubChem CID 50750879) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide
PubChem CID50750879
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide
SMILESCOc1ccccc1NC(c1ccccn1)c1c(C)[nH]c2ccc(NC(=O)c3ccccc3F)cc12
InChIInChI=1S/C29H25FN4O2/c1-18-27(28(25-12-7-8-16-31-25)34-24-11-5-6-13-26(24)36-2)21-17-19(14-15-23(21)32-18)33-29(35)20-9-3-4-10-22(20)30/h3-17,28,32,34H,1-2H3,(H,33,35)
InChIKeyCVFWBJKAYDBVKD-UHFFFAOYSA-N
XLogP6.47
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide 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 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide (CID 50750879) is 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide is COc1ccccc1NC(c1ccccn1)c1c(C)[nH]c2ccc(NC(=O)c3ccccc3F)cc12.
What is the InChIKey of 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?
The InChIKey is CVFWBJKAYDBVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-18-27(28(25-12-7-8-16-31-25)34-24-11-5-6-13-26(24)36-2)21-17-19(14-15-23(21)32-18)33-29(35)20-9-3-4-10-22(20)30/h3-17,28,32,34H,1-2H3,(H,33,35).
What are the key properties of 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?
2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide has a molecular weight of 480.54 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide is sourced from PubChem (CID 50750879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).