4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid

C34H28N2O3 — CID 67316478

IUPAC4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c1c(-c1cccnc1)c(C(=O)O)n2CCCOc1cccc2ccccc12
InChIInChI=1S/C34H28N2O3/c1-23-10-2-4-14-26(23)28-16-7-17-29-32(28)31(25-13-8-19-35-22-25)33(34(37)38)36(29)20-9-21-39-30-18-6-12-24-11-3-5-15-27(24)30/h2-8,10-19,22H,9,20-21H2,1H3,(H,37,38)
InChIKeyIUMICAZRORNDSQ-UHFFFAOYSA-N
MW512.61 g/mol
LogP8.00
Rot. Bonds8

About 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid

4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid (PubChem CID 67316478) has the molecular formula C34H28N2O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid
PubChem CID67316478
Molecular FormulaC34H28N2O3
Molecular Weight512.61 g/mol
Exact Mass512.21
IUPAC Name4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c1c(-c1cccnc1)c(C(=O)O)n2CCCOc1cccc2ccccc12
InChIInChI=1S/C34H28N2O3/c1-23-10-2-4-14-26(23)28-16-7-17-29-32(28)31(25-13-8-19-35-22-25)33(34(37)38)36(29)20-9-21-39-30-18-6-12-24-11-3-5-15-27(24)30/h2-8,10-19,22H,9,20-21H2,1H3,(H,37,38)
InChIKeyIUMICAZRORNDSQ-UHFFFAOYSA-N
XLogP8.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 58.00
H-Bond Donors ≤ 51
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 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid?
The IUPAC name of 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid (CID 67316478) is 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid?
The canonical SMILES for 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid is Cc1ccccc1-c1cccc2c1c(-c1cccnc1)c(C(=O)O)n2CCCOc1cccc2ccccc12.
What is the InChIKey of 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid?
The InChIKey is IUMICAZRORNDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O3/c1-23-10-2-4-14-26(23)28-16-7-17-29-32(28)31(25-13-8-19-35-22-25)33(34(37)38)36(29)20-9-21-39-30-18-6-12-24-11-3-5-15-27(24)30/h2-8,10-19,22H,9,20-21H2,1H3,(H,37,38).
What are the key properties of 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid?
4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid is sourced from PubChem (CID 67316478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).