4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid

C25H27NO2 — CID 53212873

IUPAC4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid
SMILESCC(C)c1ccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCCC3)cc1
InChIInChI=1S/C25H27NO2/c1-17(2)18-8-10-19(11-9-18)24-16-21-6-4-3-5-7-23(21)26(24)22-14-12-20(13-15-22)25(27)28/h8-17H,3-7H2,1-2H3,(H,27,28)
InChIKeyKRKIGGUQFIPZQC-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.23
Rot. Bonds4

About 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid

4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid (PubChem CID 53212873) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid
PubChem CID53212873
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid
SMILESCC(C)c1ccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCCC3)cc1
InChIInChI=1S/C25H27NO2/c1-17(2)18-8-10-19(11-9-18)24-16-21-6-4-3-5-7-23(21)26(24)22-14-12-20(13-15-22)25(27)28/h8-17H,3-7H2,1-2H3,(H,27,28)
InChIKeyKRKIGGUQFIPZQC-UHFFFAOYSA-N
XLogP6.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid with MolForge

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Related Compounds

N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 92703985
4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
CID 53212875
4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
CID 46377327
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]methanone
CID 20886158
4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
CID 46377313
N-[(4-methylphenyl)methyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20886155
N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 22522080
4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 22521987
N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 46272459
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid (CID 53212873) is 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid is CC(C)c1ccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCCC3)cc1.
What is the InChIKey of 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid?
The InChIKey is KRKIGGUQFIPZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-17(2)18-8-10-19(11-9-18)24-16-21-6-4-3-5-7-23(21)26(24)22-14-12-20(13-15-22)25(27)28/h8-17H,3-7H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid?
4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid has a molecular weight of 373.50 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 53212873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).