3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile

C17H10Cl2N2 — CID 19591652

IUPAC3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(/C=C/c3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C17H10Cl2N2/c18-15-5-2-11(8-16(15)19)1-4-13-10-21-17-6-3-12(9-20)7-14(13)17/h1-8,10,21H/b4-1+
InChIKeyUBLLCGZOYDYGGT-DAFODLJHSA-N
MW313.19 g/mol
LogP5.52
Rot. Bonds2

About 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile

3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile (PubChem CID 19591652) has the molecular formula C17H10Cl2N2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile
PubChem CID19591652
Molecular FormulaC17H10Cl2N2
Molecular Weight313.19 g/mol
Exact Mass312.02
IUPAC Name3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(/C=C/c3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C17H10Cl2N2/c18-15-5-2-11(8-16(15)19)1-4-13-10-21-17-6-3-12(9-20)7-14(13)17/h1-8,10,21H/b4-1+
InChIKeyUBLLCGZOYDYGGT-DAFODLJHSA-N
XLogP5.52
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.19
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Indole-5-carbonitrile
CID 27513
5-Chlorotryptamine
CID 77379
5-Chloro-alphamt
CID 12833
3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
CID 14973216
Tepirindole
CID 68915
3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole
CID 44413409
3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
CID 11333554
3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-carbonitrile
CID 15290836
(1-Chloro-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-dipropyl-amine
CID 11779840
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036932
Lynamicin C
CID 11385005
2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethan-1-amine
CID 3795475

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile (CID 19591652) is 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(/C=C/c3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile?
The InChIKey is UBLLCGZOYDYGGT-DAFODLJHSA-N. The full InChI is InChI=1S/C17H10Cl2N2/c18-15-5-2-11(8-16(15)19)1-4-13-10-21-17-6-3-12(9-20)7-14(13)17/h1-8,10,21H/b4-1+.
What are the key properties of 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile?
3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile has a molecular weight of 313.19 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 19591652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).