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

C28H35Cl2N5O4 — CID 141259084

About (E)-N-hydroxy-3-[2-[(4-nitrophenyl)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-nitrophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride (PubChem CID 141259084) has the molecular formula C28H35Cl2N5O4 and a molecular weight of 576.53 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[(4-nitrophenyl)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-nitrophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride
• PubChem CID: 141259084
• Molecular Formula: C28H35Cl2N5O4
• Molecular Weight: 576.53 g/mol
• Exact Mass: 575.21
• IUPAC Name: (E)-N-hydroxy-3-[2-[(4-nitrophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride
• SMILES: Cl.Cl.O=C(/C=C/c1ccc2c(c1)c1c(n2CCN2CCCCC2)CCN(Cc2ccc([N+](=O)[O-])cc2)C1)NO
• InChI: InChI=1S/C28H33N5O4.2ClH/c34-28(29-35)11-7-21-6-10-26-24(18-21)25-20-31(19-22-4-8-23(9-5-22)33(36)37)15-12-27(25)32(26)17-16-30-13-2-1-3-14-30;;/h4-11,18,35H,1-3,12-17,19-20H2,(H,29,34);2*1H/b11-7+
• InChIKey: FGIQTLIRSGYWDN-FCVAESPPSA-N
• XLogP: 4.96
• TPSA: 103.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', '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-nitrophenyl)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-nitrophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride (CID 141259084) is (E)-N-hydroxy-3-[2-[(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1ccc2c(c1)c1c(n2CCN2CCCCC2)CCN(Cc2ccc([N+](=O)[O-])cc2)C1)NO.

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

The InChIKey is FGIQTLIRSGYWDN-FCVAESPPSA-N. The full InChI is InChI=1S/C28H33N5O4.2ClH/c34-28(29-35)11-7-21-6-10-26-24(18-21)25-20-31(19-22-4-8-23(9-5-22)33(36)37)15-12-27(25)32(26)17-16-30-13-2-1-3-14-30;;/h4-11,18,35H,1-3,12-17,19-20H2,(H,29,34);2*1H/b11-7+;;.

What are the key properties of (E)-N-hydroxy-3-[2-[(4-nitrophenyl)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-nitrophenyl)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 576.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[2-[(4-nitrophenyl)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 141259084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).