(Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile

C17H10Cl2N2 — CID 70682753

IUPAC(Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2[nH]ccc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl2N2/c18-15-3-2-12(9-16(15)19)14(10-20)8-11-1-4-17-13(7-11)5-6-21-17/h1-9,21H/b14-8+
InChIKeyXBQJWOCINAANAP-RIYZIHGNSA-N
MW313.19 g/mol
LogP5.54
Rot. Bonds2

About (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile

(Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile (PubChem CID 70682753) has the molecular formula C17H10Cl2N2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile
PubChem CID70682753
Molecular FormulaC17H10Cl2N2
Molecular Weight313.19 g/mol
Exact Mass312.02
IUPAC Name(Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2[nH]ccc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl2N2/c18-15-3-2-12(9-16(15)19)14(10-20)8-11-1-4-17-13(7-11)5-6-21-17/h1-9,21H/b14-8+
InChIKeyXBQJWOCINAANAP-RIYZIHGNSA-N
XLogP5.54
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 ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Indole-5-carbonitrile
CID 27513
5-Chlorotryptamine
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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
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
1-(5-Chloro-1H-indol-3-yl)propan-2-amine--hydrogen chloride (1/1)
CID 518485

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile (CID 70682753) is (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile is N#C/C(=C\c1ccc2[nH]ccc2c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile?
The InChIKey is XBQJWOCINAANAP-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H10Cl2N2/c18-15-3-2-12(9-16(15)19)14(10-20)8-11-1-4-17-13(7-11)5-6-21-17/h1-9,21H/b14-8+.
What are the key properties of (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile?
(Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile has a molecular weight of 313.19 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 70682753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).