7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C36H43N5O3 — CID 155123860

About 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 155123860) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 155123860
• Molecular Formula: C36H43N5O3
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.34
• IUPAC Name: 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: CCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(CNCCCN2CCCC2)nn1C
• InChI: InChI=1S/C36H43N5O3/c1-3-31-33(30(39-40(31)2)24-37-19-11-22-41-20-6-7-21-41)29-16-9-15-27-28(35(36(42)43)38-34(27)29)17-10-23-44-32-18-8-13-25-12-4-5-14-26(25)32/h4-5,8-9,12-16,18,37-38H,3,6-7,10-11,17,19-24H2,1-2H3,(H,42,43)
• InChIKey: SGSULANSZWYQEO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 95.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 155123860) is 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is CCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(CNCCCN2CCCC2)nn1C.

What is the InChIKey of 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is SGSULANSZWYQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-3-31-33(30(39-40(31)2)24-37-19-11-22-41-20-6-7-21-41)29-16-9-15-27-28(35(36(42)43)38-34(27)29)17-10-23-44-32-18-8-13-25-12-4-5-14-26(25)32/h4-5,8-9,12-16,18,37-38H,3,6-7,10-11,17,19-24H2,1-2H3,(H,42,43).

What are the key properties of 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 593.77 g/mol, XLogP of 6.57, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-ethyl-1-methyl-3-[(3-pyrrolidin-1-ylpropylamino)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 155123860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).