N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C33H29N5O3S — CID 19321650

About N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19321650) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19321650
• Molecular Formula: C33H29N5O3S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C33H29N5O3S/c1-2-30(33(41)36-24-15-17-34-18-16-24)42-26-12-8-11-25(20-26)37-32(40)29(38-31(39)22-9-4-3-5-10-22)19-23-21-35-28-14-7-6-13-27(23)28/h3-21,30,35H,2H2,1H3,(H,37,40)(H,38,39)(H,34,36,41)/b29-19-
• InChIKey: HVFIDZGNAJNOHX-CEUNXORHSA-N
• XLogP: 6.48
• TPSA: 115.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	6.48
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)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19321650) is N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccncc1.

What is the InChIKey of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is HVFIDZGNAJNOHX-CEUNXORHSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-2-30(33(41)36-24-15-17-34-18-16-24)42-26-12-8-11-25(20-26)37-32(40)29(38-31(39)22-9-4-3-5-10-22)19-23-21-35-28-14-7-6-13-27(23)28/h3-21,30,35H,2H2,1H3,(H,37,40)(H,38,39)(H,34,36,41)/b29-19-.

What are the key properties of N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 575.69 g/mol, XLogP of 6.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).