N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C37H30N4O3S — CID 124658347

About N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124658347) has the molecular formula C37H30N4O3S and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 124658347
• Molecular Formula: C37H30N4O3S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.20
• IUPAC Name: N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: C[C@H](Sc1ccc(NC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C37H30N4O3S/c1-24(35(42)40-33-17-9-13-25-10-5-6-14-30(25)33)45-29-20-18-28(19-21-29)39-37(44)34(41-36(43)26-11-3-2-4-12-26)22-27-23-38-32-16-8-7-15-31(27)32/h2-24,38H,1H3,(H,39,44)(H,40,42)(H,41,43)/b34-22+/t24-/m0/s1
• InChIKey: QMLHRGPMLUNKEP-SGSZUZCFSA-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)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 124658347) is N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is C[C@H](Sc1ccc(NC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is QMLHRGPMLUNKEP-SGSZUZCFSA-N. The full InChI is InChI=1S/C37H30N4O3S/c1-24(35(42)40-33-17-9-13-25-10-5-6-14-30(25)33)45-29-20-18-28(19-21-29)39-37(44)34(41-36(43)26-11-3-2-4-12-26)22-27-23-38-32-16-8-7-15-31(27)32/h2-24,38H,1H3,(H,39,44)(H,40,42)(H,41,43)/b34-22+/t24-/m0/s1.

What are the key properties of N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-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)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124658347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).