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

C28H22ClN3O4 — CID 18800032

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

(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (PubChem CID 18800032) has the molecular formula C28H22ClN3O4 and a molecular weight of 499.95 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
• PubChem CID: 18800032
• Molecular Formula: C28H22ClN3O4
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.13
• IUPAC Name: (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H22ClN3O4/c29-23-8-7-20(32(34)35)16-17(23)6-10-26(33)31-13-11-22-21-3-1-2-4-24(21)30-27(22)28(31)19-5-9-25-18(15-19)12-14-36-25/h1-10,15-16,28,30H,11-14H2/b10-6+
• InChIKey: JCDXQVDQGPZOMP-UXBLZVDNSA-N
• XLogP: 5.85
• TPSA: 88.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	5.85
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 (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (CID 18800032) is (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2.

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

The InChIKey is JCDXQVDQGPZOMP-UXBLZVDNSA-N. The full InChI is InChI=1S/C28H22ClN3O4/c29-23-8-7-20(32(34)35)16-17(23)6-10-26(33)31-13-11-22-21-3-1-2-4-24(21)30-27(22)28(31)19-5-9-25-18(15-19)12-14-36-25/h1-10,15-16,28,30H,11-14H2/b10-6+.

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

(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one has a molecular weight of 499.95 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 18800032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).