1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile

C12H8Cl2N2 — CID 107920109

IUPAC1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2C/C(Cl)=C\Cl)c1
InChIInChI=1S/C12H8Cl2N2/c13-6-11(14)8-16-4-3-10-5-9(7-15)1-2-12(10)16/h1-6H,8H2/b11-6+
InChIKeyFZXKJJHHVVCHPC-IZZDOVSWSA-N
MW251.12 g/mol
LogP3.83
Rot. Bonds2

About 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile

1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile (PubChem CID 107920109) has the molecular formula C12H8Cl2N2 and a molecular weight of 251.12 g/mol. Its IUPAC name is 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile
PubChem CID107920109
Molecular FormulaC12H8Cl2N2
Molecular Weight251.12 g/mol
Exact Mass250.01
IUPAC Name1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2C/C(Cl)=C\Cl)c1
InChIInChI=1S/C12H8Cl2N2/c13-6-11(14)8-16-4-3-10-5-9(7-15)1-2-12(10)16/h1-6H,8H2/b11-6+
InChIKeyFZXKJJHHVVCHPC-IZZDOVSWSA-N
XLogP3.83
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichloroprop-2-enyl)indole
CID 79174107
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102912614
(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
CID 107919718
1-[(Z)-2,3-dichloroprop-2-enyl]-6-fluoroindole
CID 116619963
1-(3-oxobutyl)indole-5-carbonitrile
CID 107919976
1-[(2,6-dichlorophenyl)methyl]indole-5-carbonitrile
CID 91690059
1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
CID 114015947
2-(5-cyanoindol-1-yl)-N-(cyclopropylmethyl)acetamide
CID 107920232
1-[(5-chloro-2-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920285
1-(4-oxopentyl)indole-5-carbonitrile
CID 107919956
1-(1,3-thiazol-5-ylmethyl)indole-5-carbonitrile
CID 107920256
3-(5-cyanoindol-1-yl)-2-methylpropanamide
CID 107920443

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile?
The IUPAC name of 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile (CID 107920109) is 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile?
The canonical SMILES for 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2C/C(Cl)=C\Cl)c1.
What is the InChIKey of 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile?
The InChIKey is FZXKJJHHVVCHPC-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H8Cl2N2/c13-6-11(14)8-16-4-3-10-5-9(7-15)1-2-12(10)16/h1-6H,8H2/b11-6+.
What are the key properties of 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile?
1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile has a molecular weight of 251.12 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile is sourced from PubChem (CID 107920109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).