2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile

C16H14N4 — CID 102009944

IUPAC2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1c[nH]c2ccccc12)N1CCCC1
InChIInChI=1S/C16H14N4/c17-9-12(10-18)16(20-7-3-4-8-20)14-11-19-15-6-2-1-5-13(14)15/h1-2,5-6,11,19H,3-4,7-8H2
InChIKeyZUXGHYTWSJZBAI-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.02
Rot. Bonds2

About 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile

2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile (PubChem CID 102009944) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile
PubChem CID102009944
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1c[nH]c2ccccc12)N1CCCC1
InChIInChI=1S/C16H14N4/c17-9-12(10-18)16(20-7-3-4-8-20)14-11-19-15-6-2-1-5-13(14)15/h1-2,5-6,11,19H,3-4,7-8H2
InChIKeyZUXGHYTWSJZBAI-UHFFFAOYSA-N
XLogP3.02
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-indol-3-yl(pyrrolidin-1-yl)methanethione
CID 750123
(Z)-3-(1H-indol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2390471
2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile
CID 154708723
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7605811
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile
CID 53214353
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile
CID 154708719
2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
CID 66640851
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 41045642

Frequently Asked Questions

What is the IUPAC name of 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile (CID 102009944) is 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile is N#CC(C#N)=C(c1c[nH]c2ccccc12)N1CCCC1.
What is the InChIKey of 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile?
The InChIKey is ZUXGHYTWSJZBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c17-9-12(10-18)16(20-7-3-4-8-20)14-11-19-15-6-2-1-5-13(14)15/h1-2,5-6,11,19H,3-4,7-8H2.
What are the key properties of 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile?
2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile has a molecular weight of 262.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile is sourced from PubChem (CID 102009944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).