3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid

C31H30N2O3 — CID 68941775

IUPAC3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid
SMILESCCCc1ccccc1Nc1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIInChI=1S/C31H30N2O3/c1-2-10-22-12-4-6-17-26(22)32-27-18-8-15-24-25(30(31(34)35)33-29(24)27)16-9-20-36-28-19-7-13-21-11-3-5-14-23(21)28/h3-8,11-15,17-19,32-33H,2,9-10,16,20H2,1H3,(H,34,35)
InChIKeyDXZQBJXNKBGOQB-UHFFFAOYSA-N
MW478.59 g/mol
LogP7.73
Rot. Bonds10

About 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid (PubChem CID 68941775) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid
PubChem CID68941775
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid
SMILESCCCc1ccccc1Nc1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIInChI=1S/C31H30N2O3/c1-2-10-22-12-4-6-17-26(22)32-27-18-8-15-24-25(30(31(34)35)33-29(24)27)16-9-20-36-28-19-7-13-21-11-3-5-14-23(21)28/h3-8,11-15,17-19,32-33H,2,9-10,16,20H2,1H3,(H,34,35)
InChIKeyDXZQBJXNKBGOQB-UHFFFAOYSA-N
XLogP7.73
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid
CID 68935316
3-(3-naphthalen-1-yloxypropyl)-7-[2-[4-(3-phenylpropyl)phenyl]ethyl]-1H-indole-2-carboxylic acid
CID 68933208
3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid
CID 25022384
7-naphthalen-2-yl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144754
7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25143630
7-(2-methoxy-5-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 68936409
5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144192
7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144329
7-(4-methyl-2-phenyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 68936564
7-(2-cyclohexyl-6-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 68939529
7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid
CID 68937222
7-[5-methyl-2-(2-phenylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 68937466

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid (CID 68941775) is 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid is CCCc1ccccc1Nc1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid?
The InChIKey is DXZQBJXNKBGOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3/c1-2-10-22-12-4-6-17-26(22)32-27-18-8-15-24-25(30(31(34)35)33-29(24)27)16-9-20-36-28-19-7-13-21-11-3-5-14-23(21)28/h3-8,11-15,17-19,32-33H,2,9-10,16,20H2,1H3,(H,34,35).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 7.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-7-(2-propylanilino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68941775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).