(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C22H17ClN2O3 — CID 9365656

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 9365656) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• PubChem CID: 9365656
• Molecular Formula: C22H17ClN2O3
• Molecular Weight: 392.84 g/mol
• Exact Mass: 392.09
• IUPAC Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• SMILES: Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1cc(Cl)c2c(c1)OCCCO2
• InChI: InChI=1S/C22H17ClN2O3/c1-13-20(16-5-2-3-6-18(16)25-13)21(26)15(12-24)9-14-10-17(23)22-19(11-14)27-7-4-8-28-22/h2-3,5-6,9-11,25H,4,7-8H2,1H3/b15-9+
• InChIKey: SBQISMZCCLCQIC-OQLLNIDSSA-N
• XLogP: 5.08
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 9365656) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1cc(Cl)c2c(c1)OCCCO2.

What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The InChIKey is SBQISMZCCLCQIC-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c1-13-20(16-5-2-3-6-18(16)25-13)21(26)15(12-24)9-14-10-17(23)22-19(11-14)27-7-4-8-28-22/h2-3,5-6,9-11,25H,4,7-8H2,1H3/b15-9+.

What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 392.84 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9365656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).