N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C37H30N4O3S — CID 19320547

About N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320547) has the molecular formula C37H30N4O3S and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320547
• Molecular Formula: C37H30N4O3S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.20
• IUPAC Name: N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2cc[nH]c2c1
• InChI: InChI=1S/C37H30N4O3S/c1-24(35(42)39-30-18-17-26-19-20-38-33(26)23-30)45-31-15-8-14-29(22-31)40-37(44)34(41-36(43)27-10-3-2-4-11-27)21-28-13-7-12-25-9-5-6-16-32(25)28/h2-24,38H,1H3,(H,39,42)(H,40,44)(H,41,43)/b34-21+
• InChIKey: ADTLLTDWZMZMLE-KEIPNQJHSA-N
• XLogP: 7.85
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19320547) is N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2cc[nH]c2c1.

What is the InChIKey of N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ADTLLTDWZMZMLE-KEIPNQJHSA-N. The full InChI is InChI=1S/C37H30N4O3S/c1-24(35(42)39-30-18-17-26-19-20-38-33(26)23-30)45-31-15-8-14-29(22-31)40-37(44)34(41-36(43)27-10-3-2-4-11-27)21-28-13-7-12-25-9-5-6-16-32(25)28/h2-24,38H,1H3,(H,39,42)(H,40,44)(H,41,43)/b34-21+.

What are the key properties of N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 610.74 g/mol, XLogP of 7.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).