4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid

C31H26N2O5 — CID 11519043

IUPAC4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26N2O5/c1-21-27(18-19-38-26-15-12-24(13-16-26)31(34)35)28-20-25(33(36)37)14-17-29(28)32(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKeyFRRVHCCVVYXBRQ-UHFFFAOYSA-N
MW506.56 g/mol
LogP6.82
Rot. Bonds9

About 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid

4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid (PubChem CID 11519043) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid
PubChem CID11519043
Molecular FormulaC31H26N2O5
Molecular Weight506.56 g/mol
Exact Mass506.18
IUPAC Name4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26N2O5/c1-21-27(18-19-38-26-15-12-24(13-16-26)31(34)35)28-20-25(33(36)37)14-17-29(28)32(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKeyFRRVHCCVVYXBRQ-UHFFFAOYSA-N
XLogP6.82
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid (CID 11519043) is 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid is Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid?
The InChIKey is FRRVHCCVVYXBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-21-27(18-19-38-26-15-12-24(13-16-26)31(34)35)28-20-25(33(36)37)14-17-29(28)32(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35).
What are the key properties of 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid?
4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid has a molecular weight of 506.56 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid is sourced from PubChem (CID 11519043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).