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

C29H35Cl2N5O2 — CID 141259050

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

(E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 141259050) has the molecular formula C29H35Cl2N5O2 and a molecular weight of 556.54 g/mol. Its IUPAC name is (E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

• Compound Name: (E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride
• PubChem CID: 141259050
• Molecular Formula: C29H35Cl2N5O2
• Molecular Weight: 556.54 g/mol
• Exact Mass: 555.22
• IUPAC Name: (E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride
• SMILES: Cl.Cl.N#Cc1ccccc1CN1CCc2c(c3cc(/C=C/C(=O)NO)ccc3n2CCN2CCCCC2)C1
• InChI: InChI=1S/C29H33N5O2.2ClH/c30-19-23-6-2-3-7-24(23)20-33-15-12-28-26(21-33)25-18-22(9-11-29(35)31-36)8-10-27(25)34(28)17-16-32-13-4-1-5-14-32;;/h2-3,6-11,18,36H,1,4-5,12-17,20-21H2,(H,31,35);2*1H/b11-9+
• InChIKey: KRLYOPBLFUHDJS-OTBYXNOXSA-N
• XLogP: 4.92
• TPSA: 84.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	4.92
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)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride?

The IUPAC name of (E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 141259050) is (E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride.

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

The canonical SMILES for (E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.N#Cc1ccccc1CN1CCc2c(c3cc(/C=C/C(=O)NO)ccc3n2CCN2CCCCC2)C1.

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

The InChIKey is KRLYOPBLFUHDJS-OTBYXNOXSA-N. The full InChI is InChI=1S/C29H33N5O2.2ClH/c30-19-23-6-2-3-7-24(23)20-33-15-12-28-26(21-33)25-18-22(9-11-29(35)31-36)8-10-27(25)34(28)17-16-32-13-4-1-5-14-32;;/h2-3,6-11,18,36H,1,4-5,12-17,20-21H2,(H,31,35);2*1H/b11-9+;;.

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

(E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 556.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 141259050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).