N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride

C27H31Cl2N5O2 — CID 135451047

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

N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride (PubChem CID 135451047) has the molecular formula C27H31Cl2N5O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride
• PubChem CID: 135451047
• Molecular Formula: C27H31Cl2N5O2
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride
• SMILES: CN1CCN(Cc2ccc(-c3c(O)[nH]c4ccc(C(=O)NCc5ccccc5)cc34)nc2)CC1.Cl.Cl
• InChI: InChI=1S/C27H29N5O2.2ClH/c1-31-11-13-32(14-12-31)18-20-7-9-24(28-17-20)25-22-15-21(8-10-23(22)30-27(25)34)26(33)29-16-19-5-3-2-4-6-19;;/h2-10,15,17,30,34H,11-14,16,18H2,1H3,(H,29,33);2*1H
• InChIKey: MVDVEAQYXYHYHM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 84.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride (CID 135451047) is N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride.

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

The canonical SMILES for N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride is CN1CCN(Cc2ccc(-c3c(O)[nH]c4ccc(C(=O)NCc5ccccc5)cc34)nc2)CC1.Cl.Cl.

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

The InChIKey is MVDVEAQYXYHYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.2ClH/c1-31-11-13-32(14-12-31)18-20-7-9-24(28-17-20)25-22-15-21(8-10-23(22)30-27(25)34)26(33)29-16-19-5-3-2-4-6-19;;/h2-10,15,17,30,34H,11-14,16,18H2,1H3,(H,29,33);2*1H.

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

N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride has a molecular weight of 528.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 135451047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).