7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C31H28N2O3 — CID 68935148

About 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 68935148) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 68935148
• Molecular Formula: C31H28N2O3
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.21
• IUPAC Name: 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: CC=Cc1nccc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C31H28N2O3/c1-3-9-26-28(20(2)17-18-32-26)25-14-7-13-23-24(30(31(34)35)33-29(23)25)15-8-19-36-27-16-6-11-21-10-4-5-12-22(21)27/h3-7,9-14,16-18,33H,8,15,19H2,1-2H3,(H,34,35)
• InChIKey: CDJINFIJHBIXON-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 68935148) is 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is CC=Cc1nccc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.

What is the InChIKey of 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is CDJINFIJHBIXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-3-9-26-28(20(2)17-18-32-26)25-14-7-13-23-24(30(31(34)35)33-29(23)25)15-8-19-36-27-16-6-11-21-10-4-5-12-22(21)27/h3-7,9-14,16-18,33H,8,15,19H2,1-2H3,(H,34,35).

What are the key properties of 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methyl-2-prop-1-enyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68935148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).