2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

C27H24N4O4 — CID 90670087

IUPAC2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C27H24N4O4/c1-2-3-8-26-28-22-16-20(31(34)35)10-12-25(22)30(26)17-18-9-11-23-19(15-18)13-14-29(23)24-7-5-4-6-21(24)27(32)33/h4-7,9-16H,2-3,8,17H2,1H3,(H,32,33)
InChIKeyGZKSWGAGHQQNOS-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.98
Rot. Bonds8

About 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (PubChem CID 90670087) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
PubChem CID90670087
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C27H24N4O4/c1-2-3-8-26-28-22-16-20(31(34)35)10-12-25(22)30(26)17-18-9-11-23-19(15-18)13-14-29(23)24-7-5-4-6-21(24)27(32)33/h4-7,9-16H,2-3,8,17H2,1H3,(H,32,33)
InChIKeyGZKSWGAGHQQNOS-UHFFFAOYSA-N
XLogP5.98
TPSA103.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (CID 90670087) is 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is CCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The InChIKey is GZKSWGAGHQQNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-2-3-8-26-28-22-16-20(31(34)35)10-12-25(22)30(26)17-18-9-11-23-19(15-18)13-14-29(23)24-7-5-4-6-21(24)27(32)33/h4-7,9-16H,2-3,8,17H2,1H3,(H,32,33).
What are the key properties of 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid has a molecular weight of 468.51 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 90670087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).