4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid

C22H21NO2 — CID 5224761

IUPAC4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILESCc1c(-c2ccccc2)c2c(n1-c1ccc(C(=O)O)cc1)CCCC2
InChIInChI=1S/C22H21NO2/c1-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23(15)18-13-11-17(12-14-18)22(24)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25)
InChIKeyIOEKAVMWSGEKJM-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.03
Rot. Bonds3

About 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid

4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid (PubChem CID 5224761) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
PubChem CID5224761
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILESCc1c(-c2ccccc2)c2c(n1-c1ccc(C(=O)O)cc1)CCCC2
InChIInChI=1S/C22H21NO2/c1-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23(15)18-13-11-17(12-14-18)22(24)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25)
InChIKeyIOEKAVMWSGEKJM-UHFFFAOYSA-N
XLogP5.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The IUPAC name of 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid (CID 5224761) is 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The canonical SMILES for 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid is Cc1c(-c2ccccc2)c2c(n1-c1ccc(C(=O)O)cc1)CCCC2.
What is the InChIKey of 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The InChIKey is IOEKAVMWSGEKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23(15)18-13-11-17(12-14-18)22(24)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25).
What are the key properties of 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid is sourced from PubChem (CID 5224761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).