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

C16H17NO2 — CID 20887639

IUPAC4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILESCc1cc2c(n1-c1ccc(C(=O)O)cc1)CCCC2
InChIInChI=1S/C16H17NO2/c1-11-10-13-4-2-3-5-15(13)17(11)14-8-6-12(7-9-14)16(18)19/h6-10H,2-5H2,1H3,(H,18,19)
InChIKeyHDHJNAVPYMMPIP-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.36
Rot. Bonds2

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

4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid (PubChem CID 20887639) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
PubChem CID20887639
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILESCc1cc2c(n1-c1ccc(C(=O)O)cc1)CCCC2
InChIInChI=1S/C16H17NO2/c1-11-10-13-4-2-3-5-15(13)17(11)14-8-6-12(7-9-14)16(18)19/h6-10H,2-5H2,1H3,(H,18,19)
InChIKeyHDHJNAVPYMMPIP-UHFFFAOYSA-N
XLogP3.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The IUPAC name of 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid (CID 20887639) is 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The canonical SMILES for 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid is Cc1cc2c(n1-c1ccc(C(=O)O)cc1)CCCC2.
What is the InChIKey of 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The InChIKey is HDHJNAVPYMMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-10-13-4-2-3-5-15(13)17(11)14-8-6-12(7-9-14)16(18)19/h6-10H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid is sourced from PubChem (CID 20887639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).