7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid

C30H42N2O4 — CID 70209847

IUPAC7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid
SMILESCCCCCCCCN1CCc2cc(C(=O)O)c(C)c(CC(C)(C)CNC(=O)c3ccccc3O)c21
InChIInChI=1S/C30H42N2O4/c1-5-6-7-8-9-12-16-32-17-15-22-18-24(29(35)36)21(2)25(27(22)32)19-30(3,4)20-31-28(34)23-13-10-11-14-26(23)33/h10-11,13-14,18,33H,5-9,12,15-17,19-20H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyQNPPAZVSOPECBO-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.12
Rot. Bonds13

About 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid

7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid (PubChem CID 70209847) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid
PubChem CID70209847
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid
SMILESCCCCCCCCN1CCc2cc(C(=O)O)c(C)c(CC(C)(C)CNC(=O)c3ccccc3O)c21
InChIInChI=1S/C30H42N2O4/c1-5-6-7-8-9-12-16-32-17-15-22-18-24(29(35)36)21(2)25(27(22)32)19-30(3,4)20-31-28(34)23-13-10-11-14-26(23)33/h10-11,13-14,18,33H,5-9,12,15-17,19-20H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyQNPPAZVSOPECBO-UHFFFAOYSA-N
XLogP6.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid (CID 70209847) is 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid is CCCCCCCCN1CCc2cc(C(=O)O)c(C)c(CC(C)(C)CNC(=O)c3ccccc3O)c21.
What is the InChIKey of 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is QNPPAZVSOPECBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-5-6-7-8-9-12-16-32-17-15-22-18-24(29(35)36)21(2)25(27(22)32)19-30(3,4)20-31-28(34)23-13-10-11-14-26(23)33/h10-11,13-14,18,33H,5-9,12,15-17,19-20H2,1-4H3,(H,31,34)(H,35,36).
What are the key properties of 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid?
7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 494.68 g/mol, XLogP of 6.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2-hydroxybenzoyl)amino]-2,2-dimethylpropyl]-6-methyl-1-octyl-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 70209847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).