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

C28H30N6O4S — CID 174495881

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

2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide (PubChem CID 174495881) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 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.

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
• PubChem CID: 174495881
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
• SMILES: CN1CCN(C=CCS(=O)(=O)c2ccc(-c3c(O)[nH]c4ccc(C(=O)NCc5cccnc5)cc34)nc2)CC1
• InChI: InChI=1S/C28H30N6O4S/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)
• InChIKey: BMFSDVQIZBWDBK-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	2.80
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?

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 (CID 174495881) is 2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide.

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?

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 is CN1CCN(C=CCS(=O)(=O)c2ccc(-c3c(O)[nH]c4ccc(C(=O)NCc5cccnc5)cc34)nc2)CC1.

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?

The InChIKey is BMFSDVQIZBWDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/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).

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?

2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 2.80, 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 is sourced from PubChem (CID 174495881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).