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

C34H28N2O3 — CID 68935316

IUPAC3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(Nc3ccccc3-c3ccccc3)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C34H28N2O3/c37-34(38)33-28(18-10-22-39-31-21-8-14-24-13-4-5-16-26(24)31)27-17-9-20-30(32(27)36-33)35-29-19-7-6-15-25(29)23-11-2-1-3-12-23/h1-9,11-17,19-21,35-36H,10,18,22H2,(H,37,38)
InChIKeyLXVRJADSAPJZRX-UHFFFAOYSA-N
MW512.61 g/mol
LogP8.44
Rot. Bonds9

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

3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid (PubChem CID 68935316) has the molecular formula C34H28N2O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid
PubChem CID68935316
Molecular FormulaC34H28N2O3
Molecular Weight512.61 g/mol
Exact Mass512.21
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(Nc3ccccc3-c3ccccc3)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C34H28N2O3/c37-34(38)33-28(18-10-22-39-31-21-8-14-24-13-4-5-16-26(24)31)27-17-9-20-30(32(27)36-33)35-29-19-7-6-15-25(29)23-11-2-1-3-12-23/h1-9,11-17,19-21,35-36H,10,18,22H2,(H,37,38)
InChIKeyLXVRJADSAPJZRX-UHFFFAOYSA-N
XLogP8.44
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 58.44
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid (CID 68935316) is 3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(Nc3ccccc3-c3ccccc3)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid?
The InChIKey is LXVRJADSAPJZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O3/c37-34(38)33-28(18-10-22-39-31-21-8-14-24-13-4-5-16-26(24)31)27-17-9-20-30(32(27)36-33)35-29-19-7-6-15-25(29)23-11-2-1-3-12-23/h1-9,11-17,19-21,35-36H,10,18,22H2,(H,37,38).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 8.44, 9 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-phenylanilino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68935316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).