2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C37H35N5O2 — CID 46927846

IUPAC2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C37H35N5O2/c1-4-5-6-18-34-39-35-24(2)21-26(36-38-29-14-8-10-16-32(29)40(36)3)22-33(35)42(34)23-25-12-11-17-30-27(25)19-20-41(30)31-15-9-7-13-28(31)37(43)44/h7-17,19-22H,4-6,18,23H2,1-3H3,(H,43,44)
InChIKeyFJQIPZHSOWFVAQ-UHFFFAOYSA-N
MW581.72 g/mol
LogP8.32
Rot. Bonds9

About 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 46927846) has the molecular formula C37H35N5O2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID46927846
Molecular FormulaC37H35N5O2
Molecular Weight581.72 g/mol
Exact Mass581.28
IUPAC Name2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C37H35N5O2/c1-4-5-6-18-34-39-35-24(2)21-26(36-38-29-14-8-10-16-32(29)40(36)3)22-33(35)42(34)23-25-12-11-17-30-27(25)19-20-41(30)31-15-9-7-13-28(31)37(43)44/h7-17,19-22H,4-6,18,23H2,1-3H3,(H,43,44)
InChIKeyFJQIPZHSOWFVAQ-UHFFFAOYSA-N
XLogP8.32
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 46927846) is 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is FJQIPZHSOWFVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O2/c1-4-5-6-18-34-39-35-24(2)21-26(36-38-29-14-8-10-16-32(29)40(36)3)22-33(35)42(34)23-25-12-11-17-30-27(25)19-20-41(30)31-15-9-7-13-28(31)37(43)44/h7-17,19-22H,4-6,18,23H2,1-3H3,(H,43,44).
What are the key properties of 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 581.72 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 46927846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).