3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C23H19FN4O2 — CID 146350245

IUPAC3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]cnc12
InChIInChI=1S/C23H19FN4O2/c1-11(2)18-19(14-4-3-5-16-20(14)27-10-26-16)22(23(29)30)28-21(18)15-8-12(24)9-17-13(15)6-7-25-17/h3-11,25,28H,1-2H3,(H,26,27)(H,29,30)
InChIKeyNCOHGFKLCNQGJB-UHFFFAOYSA-N
MW402.43 g/mol
LogP5.67
Rot. Bonds4

About 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350245) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350245
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]cnc12
InChIInChI=1S/C23H19FN4O2/c1-11(2)18-19(14-4-3-5-16-20(14)27-10-26-16)22(23(29)30)28-21(18)15-8-12(24)9-17-13(15)6-7-25-17/h3-11,25,28H,1-2H3,(H,26,27)(H,29,30)
InChIKeyNCOHGFKLCNQGJB-UHFFFAOYSA-N
XLogP5.67
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid 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 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350245) is 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]cnc12.
What is the InChIKey of 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is NCOHGFKLCNQGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-11(2)18-19(14-4-3-5-16-20(14)27-10-26-16)22(23(29)30)28-21(18)15-8-12(24)9-17-13(15)6-7-25-17/h3-11,25,28H,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 402.43 g/mol, XLogP of 5.67, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).