(E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride

C29H38Cl2N4O3 — CID 141259069

About (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride

(E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride (PubChem CID 141259069) has the molecular formula C29H38Cl2N4O3 and a molecular weight of 561.55 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride
• PubChem CID: 141259069
• Molecular Formula: C29H38Cl2N4O3
• Molecular Weight: 561.55 g/mol
• Exact Mass: 560.23
• IUPAC Name: (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride
• SMILES: COc1ccc(CN2CCc3c(c4cc(/C=C/C(=O)NO)ccc4n3CCN3CCCCC3)C2)cc1.Cl.Cl
• InChI: InChI=1S/C29H36N4O3.2ClH/c1-36-24-9-5-23(6-10-24)20-32-16-13-28-26(21-32)25-19-22(8-12-29(34)30-35)7-11-27(25)33(28)18-17-31-14-3-2-4-15-31;;/h5-12,19,35H,2-4,13-18,20-21H2,1H3,(H,30,34);2*1H/b12-8+
• InChIKey: JINBBNNKGSVKEI-BPWZRWDXSA-N
• XLogP: 5.06
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride?

The IUPAC name of (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride (CID 141259069) is (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride.

What is the SMILES notation for (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride?

The canonical SMILES for (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride is COc1ccc(CN2CCc3c(c4cc(/C=C/C(=O)NO)ccc4n3CCN3CCCCC3)C2)cc1.Cl.Cl.

What is the InChIKey of (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride?

The InChIKey is JINBBNNKGSVKEI-BPWZRWDXSA-N. The full InChI is InChI=1S/C29H36N4O3.2ClH/c1-36-24-9-5-23(6-10-24)20-32-16-13-28-26(21-32)25-19-22(8-12-29(34)30-35)7-11-27(25)33(28)18-17-31-14-3-2-4-15-31;;/h5-12,19,35H,2-4,13-18,20-21H2,1H3,(H,30,34);2*1H/b12-8+;;.

What are the key properties of (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride?

(E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride has a molecular weight of 561.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 141259069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).