2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

C25H20N4O4 — CID 90670084

IUPAC2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C25H20N4O4/c1-2-24-26-20-14-17(29(32)33)10-11-23(20)28(24)15-16-6-5-9-21-18(16)12-13-27(21)22-8-4-3-7-19(22)25(30)31/h3-14H,2,15H2,1H3,(H,30,31)
InChIKeyOQCCQVXGIPCPCB-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.20
Rot. Bonds6

About 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (PubChem CID 90670084) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
PubChem CID90670084
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C25H20N4O4/c1-2-24-26-20-14-17(29(32)33)10-11-23(20)28(24)15-16-6-5-9-21-18(16)12-13-27(21)22-8-4-3-7-19(22)25(30)31/h3-14H,2,15H2,1H3,(H,30,31)
InChIKeyOQCCQVXGIPCPCB-UHFFFAOYSA-N
XLogP5.20
TPSA103.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.20
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-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (CID 90670084) is 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is CCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The InChIKey is OQCCQVXGIPCPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-2-24-26-20-14-17(29(32)33)10-11-23(20)28(24)15-16-6-5-9-21-18(16)12-13-27(21)22-8-4-3-7-19(22)25(30)31/h3-14H,2,15H2,1H3,(H,30,31).
What are the key properties of 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid has a molecular weight of 440.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 90670084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).