1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one

C29H31ClN2O3 — CID 143312894

About 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one

1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one (PubChem CID 143312894) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one.

Molecular Properties

• Compound Name: 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one
• PubChem CID: 143312894
• Molecular Formula: C29H31ClN2O3
• Molecular Weight: 491.03 g/mol
• Exact Mass: 490.20
• IUPAC Name: 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one
• SMILES: C=C/C=C\C=C(/C)OC(C)C(=O)N1CCCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1
• InChI: InChI=1S/C29H31ClN2O3/c1-5-6-7-9-19(2)35-20(3)29(33)32-17-8-10-24-25-18-22(30)13-16-26(25)31-27(24)28(32)21-11-14-23(34-4)15-12-21/h5-7,9,11-16,18,20,28,31H,1,8,10,17H2,2-4H3/b7-6-,19-9+
• InChIKey: DBXUVTDAOSRMBF-FHBISDMASA-N
• XLogP: 6.75
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.03
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one?

The IUPAC name of 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one (CID 143312894) is 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one.

What is the SMILES notation for 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one?

The canonical SMILES for 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one is C=C/C=C\C=C(/C)OC(C)C(=O)N1CCCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.

What is the InChIKey of 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one?

The InChIKey is DBXUVTDAOSRMBF-FHBISDMASA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-5-6-7-9-19(2)35-20(3)29(33)32-17-8-10-24-25-18-22(30)13-16-26(25)31-27(24)28(32)21-11-14-23(34-4)15-12-21/h5-7,9,11-16,18,20,28,31H,1,8,10,17H2,2-4H3/b7-6-,19-9+.

What are the key properties of 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one?

1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one has a molecular weight of 491.03 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one is sourced from PubChem (CID 143312894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).