N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C35H31ClN4O5S — CID 19315708

About N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315708) has the molecular formula C35H31ClN4O5S and a molecular weight of 655.18 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315708
• Molecular Formula: C35H31ClN4O5S
• Molecular Weight: 655.18 g/mol
• Exact Mass: 654.17
• IUPAC Name: N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)cc1Cl
• InChI: InChI=1S/C35H31ClN4O5S/c1-21(33(41)39-29-18-27(36)31(44-2)19-32(29)45-3)46-25-13-9-12-24(17-25)38-35(43)30(40-34(42)22-10-5-4-6-11-22)16-23-20-37-28-15-8-7-14-26(23)28/h4-21,37H,1-3H3,(H,38,43)(H,39,41)(H,40,42)/b30-16-
• InChIKey: ODTYPVLBKRVUPS-UHBFCERESA-N
• XLogP: 7.37
• TPSA: 121.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.18
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315708) is N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)cc1Cl.

What is the InChIKey of N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ODTYPVLBKRVUPS-UHBFCERESA-N. The full InChI is InChI=1S/C35H31ClN4O5S/c1-21(33(41)39-29-18-27(36)31(44-2)19-32(29)45-3)46-25-13-9-12-24(17-25)38-35(43)30(40-34(42)22-10-5-4-6-11-22)16-23-20-37-28-15-8-7-14-26(23)28/h4-21,37H,1-3H3,(H,38,43)(H,39,41)(H,40,42)/b30-16-.

What are the key properties of N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 655.18 g/mol, XLogP of 7.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).