4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one

C29H24ClN3O4 — CID 54539622

About 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one

4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one (PubChem CID 54539622) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one
• PubChem CID: 54539622
• Molecular Formula: C29H24ClN3O4
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.15
• IUPAC Name: 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one
• SMILES: O=C(C=CCc1cc([N+](=O)[O-])ccc1Cl)N1CCc2c([nH]c3ccccc23)C1C1Cc2ccccc2O1
• InChI: InChI=1S/C29H24ClN3O4/c30-23-13-12-20(33(35)36)16-18(23)7-5-11-27(34)32-15-14-22-21-8-2-3-9-24(21)31-28(22)29(32)26-17-19-6-1-4-10-25(19)37-26/h1-6,8-13,16,26,29,31H,7,14-15,17H2
• InChIKey: ZCFPPAGUFQOPLS-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 88.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one?

The IUPAC name of 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one (CID 54539622) is 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one.

What is the SMILES notation for 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one?

The canonical SMILES for 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one is O=C(C=CCc1cc([N+](=O)[O-])ccc1Cl)N1CCc2c([nH]c3ccccc23)C1C1Cc2ccccc2O1.

What is the InChIKey of 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one?

The InChIKey is ZCFPPAGUFQOPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O4/c30-23-13-12-20(33(35)36)16-18(23)7-5-11-27(34)32-15-14-22-21-8-2-3-9-24(21)31-28(22)29(32)26-17-19-6-1-4-10-25(19)37-26/h1-6,8-13,16,26,29,31H,7,14-15,17H2.

What are the key properties of 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one?

4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one has a molecular weight of 513.98 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-en-1-one is sourced from PubChem (CID 54539622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).