2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide

C28H31N5O4S2 — CID 174495915

About 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide

2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide (PubChem CID 174495915) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide
• PubChem CID: 174495915
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide
• SMILES: C=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(-c2c(O)[nH]c3ccc(C(=O)NCCc4cccs4)cc23)nc1
• InChI: InChI=1S/C28H31N5O4S2/c1-3-25(33-14-12-32(2)13-15-33)39(36,37)21-7-9-24(30-18-21)26-22-17-19(6-8-23(22)31-28(26)35)27(34)29-11-10-20-5-4-16-38-20/h3-9,16-18,25,31,35H,1,10-15H2,2H3,(H,29,34)
• InChIKey: CHLLEXAPLVKRTA-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide?

The IUPAC name of 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide (CID 174495915) is 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide.

What is the SMILES notation for 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide?

The canonical SMILES for 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide is C=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(-c2c(O)[nH]c3ccc(C(=O)NCCc4cccs4)cc23)nc1.

What is the InChIKey of 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide?

The InChIKey is CHLLEXAPLVKRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-3-25(33-14-12-32(2)13-15-33)39(36,37)21-7-9-24(30-18-21)26-22-17-19(6-8-23(22)31-28(26)35)27(34)29-11-10-20-5-4-16-38-20/h3-9,16-18,25,31,35H,1,10-15H2,2H3,(H,29,34).

What are the key properties of 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide?

2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 174495915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).