2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride

C28H31ClN6O4S — CID 174495880

About 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride

2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride (PubChem CID 174495880) has the molecular formula C28H31ClN6O4S and a molecular weight of 583.11 g/mol. Its IUPAC name is 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride
• PubChem CID: 174495880
• Molecular Formula: C28H31ClN6O4S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride
• SMILES: CN1CCN(C=CCS(=O)(=O)c2ccc(-c3c(O)[nH]c4ccc(C(=O)NCc5cccnc5)cc34)nc2)CC1.Cl
• InChI: InChI=1S/C28H30N6O4S.ClH/c1-33-11-13-34(14-12-33)10-3-15-39(37,38)22-6-8-25(30-19-22)26-23-16-21(5-7-24(23)32-28(26)36)27(35)31-18-20-4-2-9-29-17-20;/h2-10,16-17,19,32,36H,11-15,18H2,1H3,(H,31,35);1H
• InChIKey: NTHXOBVIXXZQQH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride (CID 174495880) is 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride.

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

The canonical SMILES for 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride is CN1CCN(C=CCS(=O)(=O)c2ccc(-c3c(O)[nH]c4ccc(C(=O)NCc5cccnc5)cc34)nc2)CC1.Cl.

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

The InChIKey is NTHXOBVIXXZQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S.ClH/c1-33-11-13-34(14-12-33)10-3-15-39(37,38)22-6-8-25(30-19-22)26-23-16-21(5-7-24(23)32-28(26)36)27(35)31-18-20-4-2-9-29-17-20;/h2-10,16-17,19,32,36H,11-15,18H2,1H3,(H,31,35);1H.

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

2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride has a molecular weight of 583.11 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride is sourced from PubChem (CID 174495880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).