2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C21H23N3O3 — CID 69495640

About 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 69495640) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• PubChem CID: 69495640
• Molecular Formula: C21H23N3O3
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.17
• IUPAC Name: 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• SMILES: CN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)C1CCCCC1
• InChI: InChI=1S/C21H23N3O3/c1-23(17-7-3-2-4-8-17)21(27)15(12-22)11-16-13-24(14-20(25)26)19-10-6-5-9-18(16)19/h5-6,9-11,13,17H,2-4,7-8,14H2,1H3,(H,25,26)
• InChIKey: WJMWTVKECDKTHN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 69495640) is 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)C1CCCCC1.

What is the InChIKey of 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The InChIKey is WJMWTVKECDKTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-23(17-7-3-2-4-8-17)21(27)15(12-22)11-16-13-24(14-20(25)26)19-10-6-5-9-18(16)19/h5-6,9-11,13,17H,2-4,7-8,14H2,1H3,(H,25,26).

What are the key properties of 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 365.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 69495640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).