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

C17H19NO2 — CID 20887646

IUPAC4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILESCc1cc2c(n1-c1ccc(C(=O)O)cc1)CCC(C)C2
InChIInChI=1S/C17H19NO2/c1-11-3-8-16-14(9-11)10-12(2)18(16)15-6-4-13(5-7-15)17(19)20/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20)
InChIKeySMYRCVGDPSTXLQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.61
Rot. Bonds2

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

4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid (PubChem CID 20887646) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
PubChem CID20887646
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILESCc1cc2c(n1-c1ccc(C(=O)O)cc1)CCC(C)C2
InChIInChI=1S/C17H19NO2/c1-11-3-8-16-14(9-11)10-12(2)18(16)15-6-4-13(5-7-15)17(19)20/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20)
InChIKeySMYRCVGDPSTXLQ-UHFFFAOYSA-N
XLogP3.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.61
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-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The IUPAC name of 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid (CID 20887646) is 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The canonical SMILES for 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid is Cc1cc2c(n1-c1ccc(C(=O)O)cc1)CCC(C)C2.
What is the InChIKey of 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The InChIKey is SMYRCVGDPSTXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-3-8-16-14(9-11)10-12(2)18(16)15-6-4-13(5-7-15)17(19)20/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid is sourced from PubChem (CID 20887646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).