2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid

C32H25FN2O5 — CID 175398584

IUPAC2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C1CC(c2cc3c(OCc4ccccc4)cccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C32H25FN2O5/c33-23-9-11-24(12-10-23)34-29-7-4-8-31(40-19-20-5-2-1-3-6-20)28(29)18-30(34)22-15-21(16-22)27-17-25(35(38)39)13-14-26(27)32(36)37/h1-14,17-18,21-22H,15-16,19H2,(H,36,37)
InChIKeyUQZCPEHOHMAGTK-UHFFFAOYSA-N
MW536.56 g/mol
LogP7.62
Rot. Bonds8

About 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid

2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid (PubChem CID 175398584) has the molecular formula C32H25FN2O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid
PubChem CID175398584
Molecular FormulaC32H25FN2O5
Molecular Weight536.56 g/mol
Exact Mass536.17
IUPAC Name2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C1CC(c2cc3c(OCc4ccccc4)cccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C32H25FN2O5/c33-23-9-11-24(12-10-23)34-29-7-4-8-31(40-19-20-5-2-1-3-6-20)28(29)18-30(34)22-15-21(16-22)27-17-25(35(38)39)13-14-26(27)32(36)37/h1-14,17-18,21-22H,15-16,19H2,(H,36,37)
InChIKeyUQZCPEHOHMAGTK-UHFFFAOYSA-N
XLogP7.62
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 57.62
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 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid (CID 175398584) is 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C1CC(c2cc3c(OCc4ccccc4)cccc3n2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid?
The InChIKey is UQZCPEHOHMAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O5/c33-23-9-11-24(12-10-23)34-29-7-4-8-31(40-19-20-5-2-1-3-6-20)28(29)18-30(34)22-15-21(16-22)27-17-25(35(38)39)13-14-26(27)32(36)37/h1-14,17-18,21-22H,15-16,19H2,(H,36,37).
What are the key properties of 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid?
2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid has a molecular weight of 536.56 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-fluorophenyl)-4-phenylmethoxyindol-2-yl]cyclobutyl]-4-nitrobenzoic acid is sourced from PubChem (CID 175398584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).