4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid

C30H24N2O5 — CID 18373300

IUPAC4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C30H24N2O5/c1-37-28-17-23(30(33)34)13-12-22(28)16-24-19-31(27-15-14-25(32(35)36)18-26(24)27)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,17-19,29H,16H2,1H3,(H,33,34)
InChIKeyXKTFIRAURSDPJW-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.48
Rot. Bonds8

About 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid

4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid (PubChem CID 18373300) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid
PubChem CID18373300
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C30H24N2O5/c1-37-28-17-23(30(33)34)13-12-22(28)16-24-19-31(27-15-14-25(32(35)36)18-26(24)27)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,17-19,29H,16H2,1H3,(H,33,34)
InChIKeyXKTFIRAURSDPJW-UHFFFAOYSA-N
XLogP6.48
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.48
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-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid (CID 18373300) is 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid?
The InChIKey is XKTFIRAURSDPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-37-28-17-23(30(33)34)13-12-22(28)16-24-19-31(27-15-14-25(32(35)36)18-26(24)27)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,17-19,29H,16H2,1H3,(H,33,34).
What are the key properties of 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid?
4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid has a molecular weight of 492.53 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydryl-5-nitroindol-3-yl)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 18373300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).