N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C37H28ClN5O3S — CID 19321678

About N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321678) has the molecular formula C37H28ClN5O3S and a molecular weight of 658.18 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19321678
• Molecular Formula: C37H28ClN5O3S
• Molecular Weight: 658.18 g/mol
• Exact Mass: 657.16
• IUPAC Name: N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)cn2)c2ccccc2)c1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H28ClN5O3S/c38-27-18-19-33(40-23-27)43-37(46)34(24-10-3-1-4-11-24)47-29-15-9-14-28(21-29)41-36(45)32(42-35(44)25-12-5-2-6-13-25)20-26-22-39-31-17-8-7-16-30(26)31/h1-23,34,39H,(H,41,45)(H,42,44)(H,40,43,46)/b32-20-
• InChIKey: HBXTVWVGPIXACJ-RGXNXFOYSA-N
• XLogP: 8.10
• TPSA: 115.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.18
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19321678) is N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)cn2)c2ccccc2)c1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is HBXTVWVGPIXACJ-RGXNXFOYSA-N. The full InChI is InChI=1S/C37H28ClN5O3S/c38-27-18-19-33(40-23-27)43-37(46)34(24-10-3-1-4-11-24)47-29-15-9-14-28(21-29)41-36(45)32(42-35(44)25-12-5-2-6-13-25)20-26-22-39-31-17-8-7-16-30(26)31/h1-23,34,39H,(H,41,45)(H,42,44)(H,40,43,46)/b32-20-.

What are the key properties of N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 658.18 g/mol, XLogP of 8.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).