2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide

C27H29N5O5S — CID 135454983

About 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide

2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide (PubChem CID 135454983) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
• PubChem CID: 135454983
• Molecular Formula: C27H29N5O5S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
• SMILES: COc1cccc(CNC(=O)c2ccc3[nH]c(O)c(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cn4)c3c2)c1
• InChI: InChI=1S/C27H29N5O5S/c1-31-10-12-32(13-11-31)38(35,36)21-7-9-24(28-17-21)25-22-15-19(6-8-23(22)30-27(25)34)26(33)29-16-18-4-3-5-20(14-18)37-2/h3-9,14-15,17,30,34H,10-13,16H2,1-2H3,(H,29,33)
• InChIKey: XAZBRJWFQSCARU-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 127.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?

The IUPAC name of 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide (CID 135454983) is 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide.

What is the SMILES notation for 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?

The canonical SMILES for 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide is COc1cccc(CNC(=O)c2ccc3[nH]c(O)c(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cn4)c3c2)c1.

What is the InChIKey of 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?

The InChIKey is XAZBRJWFQSCARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-31-10-12-32(13-11-31)38(35,36)21-7-9-24(28-17-21)25-22-15-19(6-8-23(22)30-27(25)34)26(33)29-16-18-4-3-5-20(14-18)37-2/h3-9,14-15,17,30,34H,10-13,16H2,1-2H3,(H,29,33).

What are the key properties of 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?

2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 135454983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).