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

C18H12Cl2N2 — CID 70684835

IUPAC(Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile
SMILESCc1ccc2[nH]cc(/C=C(\C#N)c3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C18H12Cl2N2/c1-11-2-5-18-15(6-11)14(10-22-18)7-13(9-21)12-3-4-16(19)17(20)8-12/h2-8,10,22H,1H3/b13-7+
InChIKeyRJAXSZDHBDWOOD-NTUHNPAUSA-N
MW327.21 g/mol
LogP5.85
Rot. Bonds2

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

(Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 70684835) has the molecular formula C18H12Cl2N2 and a molecular weight of 327.21 g/mol. Its IUPAC name is (Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile
PubChem CID70684835
Molecular FormulaC18H12Cl2N2
Molecular Weight327.21 g/mol
Exact Mass326.04
IUPAC Name(Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile
SMILESCc1ccc2[nH]cc(/C=C(\C#N)c3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C18H12Cl2N2/c1-11-2-5-18-15(6-11)14(10-22-18)7-13(9-21)12-3-4-16(19)17(20)8-12/h2-8,10,22H,1H3/b13-7+
InChIKeyRJAXSZDHBDWOOD-NTUHNPAUSA-N
XLogP5.85
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.21
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
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3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-carbonitrile
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(1-Chloro-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-dipropyl-amine
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N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
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Lynamicin C
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile (CID 70684835) is (Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile is Cc1ccc2[nH]cc(/C=C(\C#N)c3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of (Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is RJAXSZDHBDWOOD-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H12Cl2N2/c1-11-2-5-18-15(6-11)14(10-22-18)7-13(9-21)12-3-4-16(19)17(20)8-12/h2-8,10,22H,1H3/b13-7+.
What are the key properties of (Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile?
(Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 327.21 g/mol, XLogP of 5.85, 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-(5-methyl-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 70684835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).