(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile

C27H17ClFN3O — CID 118715287

IUPAC(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C27H17ClFN3O/c28-20-7-5-17(6-8-20)15-32-16-19(22-3-1-2-4-26(22)32)11-18(13-30)27(33)24-14-31-25-12-21(29)9-10-23(24)25/h1-12,14,16,31H,15H2/b18-11+
InChIKeyAAINIEKOWJZKIL-WOJGMQOQSA-N
MW453.90 g/mol
LogP6.75
Rot. Bonds5

About (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 118715287) has the molecular formula C27H17ClFN3O and a molecular weight of 453.90 g/mol. Its IUPAC name is (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID118715287
Molecular FormulaC27H17ClFN3O
Molecular Weight453.90 g/mol
Exact Mass453.10
IUPAC Name(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C27H17ClFN3O/c28-20-7-5-17(6-8-20)15-32-16-19(22-3-1-2-4-26(22)32)11-18(13-30)27(33)24-14-31-25-12-21(29)9-10-23(24)25/h1-12,14,16,31H,15H2/b18-11+
InChIKeyAAINIEKOWJZKIL-WOJGMQOQSA-N
XLogP6.75
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile (CID 118715287) is (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is AAINIEKOWJZKIL-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H17ClFN3O/c28-20-7-5-17(6-8-20)15-32-16-19(22-3-1-2-4-26(22)32)11-18(13-30)27(33)24-14-31-25-12-21(29)9-10-23(24)25/h1-12,14,16,31H,15H2/b18-11+.
What are the key properties of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 453.90 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 118715287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).