(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile

C28H20N2 — CID 126364856

IUPAC(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1cn(Cc2cccc3ccccc23)c2ccccc12)c1ccccc1
InChIInChI=1S/C28H20N2/c29-18-24(21-9-2-1-3-10-21)17-25-20-30(28-16-7-6-15-27(25)28)19-23-13-8-12-22-11-4-5-14-26(22)23/h1-17,20H,19H2/b24-17-
InChIKeyBZDCUHBNFUGRSE-ULJHMMPZSA-N
MW384.48 g/mol
LogP6.91
Rot. Bonds4

About (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile

(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile (PubChem CID 126364856) has the molecular formula C28H20N2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
PubChem CID126364856
Molecular FormulaC28H20N2
Molecular Weight384.48 g/mol
Exact Mass384.16
IUPAC Name(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1cn(Cc2cccc3ccccc23)c2ccccc12)c1ccccc1
InChIInChI=1S/C28H20N2/c29-18-24(21-9-2-1-3-10-21)17-25-20-30(28-16-7-6-15-27(25)28)19-23-13-8-12-22-11-4-5-14-26(22)23/h1-17,20H,19H2/b24-17-
InChIKeyBZDCUHBNFUGRSE-ULJHMMPZSA-N
XLogP6.91
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126370897
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(E)-3-naphthalen-1-yl-2-phenylprop-2-enenitrile
CID 7372758
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
CID 126393726
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
CID 126374501

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile (CID 126364856) is (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile is N#C/C(=C/c1cn(Cc2cccc3ccccc23)c2ccccc12)c1ccccc1.
What is the InChIKey of (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile?
The InChIKey is BZDCUHBNFUGRSE-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H20N2/c29-18-24(21-9-2-1-3-10-21)17-25-20-30(28-16-7-6-15-27(25)28)19-23-13-8-12-22-11-4-5-14-26(22)23/h1-17,20H,19H2/b24-17-.
What are the key properties of (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile?
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile has a molecular weight of 384.48 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126364856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).