1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one

C32H30N4O5 — CID 54382491

About 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one

1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 54382491) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 54382491
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1cccc([N+](=O)[O-])c1N1CCCCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H30N4O5/c37-29(14-12-21-7-6-10-26(36(38)39)31(21)34-16-4-1-5-17-34)35-18-15-24-23-8-2-3-9-25(23)33-30(24)32(35)22-11-13-27-28(19-22)41-20-40-27/h2-3,6-14,19,32-33H,1,4-5,15-18,20H2
• InChIKey: VAXCUYQJWUHJGN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 100.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one (CID 54382491) is 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one is O=C(C=Cc1cccc([N+](=O)[O-])c1N1CCCCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one?

The InChIKey is VAXCUYQJWUHJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5/c37-29(14-12-21-7-6-10-26(36(38)39)31(21)34-16-4-1-5-17-34)35-18-15-24-23-8-2-3-9-25(23)33-30(24)32(35)22-11-13-27-28(19-22)41-20-40-27/h2-3,6-14,19,32-33H,1,4-5,15-18,20H2.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one?

1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 550.62 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54382491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).