2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

C26H22N4O4 — CID 90670086

IUPAC2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C26H22N4O4/c1-2-5-25-27-21-15-19(30(33)34)9-11-24(21)29(25)16-17-8-10-22-18(14-17)12-13-28(22)23-7-4-3-6-20(23)26(31)32/h3-4,6-15H,2,5,16H2,1H3,(H,31,32)
InChIKeyXPPYZFDVVIKEET-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.59
Rot. Bonds7

About 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (PubChem CID 90670086) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
PubChem CID90670086
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C26H22N4O4/c1-2-5-25-27-21-15-19(30(33)34)9-11-24(21)29(25)16-17-8-10-22-18(14-17)12-13-28(22)23-7-4-3-6-20(23)26(31)32/h3-4,6-15H,2,5,16H2,1H3,(H,31,32)
InChIKeyXPPYZFDVVIKEET-UHFFFAOYSA-N
XLogP5.59
TPSA103.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic 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 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (CID 90670086) is 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is CCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The InChIKey is XPPYZFDVVIKEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-2-5-25-27-21-15-19(30(33)34)9-11-24(21)29(25)16-17-8-10-22-18(14-17)12-13-28(22)23-7-4-3-6-20(23)26(31)32/h3-4,6-15H,2,5,16H2,1H3,(H,31,32).
What are the key properties of 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid has a molecular weight of 454.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 90670086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).