(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide

C27H20ClN3O3 — CID 17371842

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide (PubChem CID 17371842) has the molecular formula C27H20ClN3O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
• PubChem CID: 17371842
• Molecular Formula: C27H20ClN3O3
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.12
• IUPAC Name: (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H20ClN3O3/c28-22-5-3-4-19(10-22)15-31-16-21(23-6-1-2-7-24(23)31)12-20(13-29)27(32)30-14-18-8-9-25-26(11-18)34-17-33-25/h1-12,16H,14-15,17H2,(H,30,32)/b20-12-
• InChIKey: RWRLQWCYJJSMOU-NDENLUEZSA-N
• XLogP: 5.30
• TPSA: 76.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide (CID 17371842) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide is N#C/C(=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide?

The InChIKey is RWRLQWCYJJSMOU-NDENLUEZSA-N. The full InChI is InChI=1S/C27H20ClN3O3/c28-22-5-3-4-19(10-22)15-31-16-21(23-6-1-2-7-24(23)31)12-20(13-29)27(32)30-14-18-8-9-25-26(11-18)34-17-33-25/h1-12,16H,14-15,17H2,(H,30,32)/b20-12-.

What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide?

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 469.93 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 17371842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).