(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile

C13H13N3 — CID 53214353

IUPAC(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)c1c[nH]c2ccccc12
InChIInChI=1S/C13H13N3/c1-16(2)9-10(7-14)12-8-15-13-6-4-3-5-11(12)13/h3-6,8-9,15H,1-2H3/b10-9+
InChIKeyZHPKSSFQSJSNHB-MDZDMXLPSA-N
MW211.27 g/mol
LogP2.59
Rot. Bonds2

About (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile

(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile (PubChem CID 53214353) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile
PubChem CID53214353
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)c1c[nH]c2ccccc12
InChIInChI=1S/C13H13N3/c1-16(2)9-10(7-14)12-8-15-13-6-4-3-5-11(12)13/h3-6,8-9,15H,1-2H3/b10-9+
InChIKeyZHPKSSFQSJSNHB-MDZDMXLPSA-N
XLogP2.59
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
CID 66640851
2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 3893073
2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile
CID 154708723
2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile
CID 102009944
(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374759
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile
CID 154708719
2-chloro-N-[1-(1H-indol-3-yl)ethenyl]-N-methylaniline
CID 163531728
N-methoxy-N-methyl-1H-indole-3-carboxamide
CID 23299589
3-[ethyl-[2-(1H-indol-3-yl)-2-oxoethyl]amino]propanenitrile
CID 62035138
methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
CID 5377003
[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate
CID 7889014

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile (CID 53214353) is (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile is CN(C)/C=C(\C#N)c1c[nH]c2ccccc12.
What is the InChIKey of (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is ZHPKSSFQSJSNHB-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H13N3/c1-16(2)9-10(7-14)12-8-15-13-6-4-3-5-11(12)13/h3-6,8-9,15H,1-2H3/b10-9+.
What are the key properties of (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile?
(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 211.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 53214353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).