4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid

C22H21NO3 — CID 53212875

IUPAC4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
SMILESCOc1cccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCC3)c1
InChIInChI=1S/C22H21NO3/c1-26-19-7-4-6-16(13-19)21-14-17-5-2-3-8-20(17)23(21)18-11-9-15(10-12-18)22(24)25/h4,6-7,9-14H,2-3,5,8H2,1H3,(H,24,25)
InChIKeyTXJXNSCMPOXAHY-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.73
Rot. Bonds4

About 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid

4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid (PubChem CID 53212875) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
PubChem CID53212875
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
SMILESCOc1cccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCC3)c1
InChIInChI=1S/C22H21NO3/c1-26-19-7-4-6-16(13-19)21-14-17-5-2-3-8-20(17)23(21)18-11-9-15(10-12-18)22(24)25/h4,6-7,9-14H,2-3,5,8H2,1H3,(H,24,25)
InChIKeyTXJXNSCMPOXAHY-UHFFFAOYSA-N
XLogP4.73
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 46272459
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide
CID 46377299
4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid
CID 53212873
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]methanone
CID 20886158
3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid
CID 143552989
N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 92703985
4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 22521987
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
CID 22522057
4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)pyridine-2-carboxylic acid
CID 59214570
N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 22522080
N-[3-(dipropylamino)propyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 22521989
3-methoxy-4-(3-methoxyphenyl)-5-methylbenzoic acid
CID 54308818

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid (CID 53212875) is 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid is COc1cccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCC3)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The InChIKey is TXJXNSCMPOXAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-26-19-7-4-6-16(13-19)21-14-17-5-2-3-8-20(17)23(21)18-11-9-15(10-12-18)22(24)25/h4,6-7,9-14H,2-3,5,8H2,1H3,(H,24,25).
What are the key properties of 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid has a molecular weight of 347.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid is sourced from PubChem (CID 53212875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).