2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile

C16H17N3S — CID 62095168

IUPAC2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
SMILESCN1CCc2cc(C(C#N)NCc3cccs3)ccc21
InChIInChI=1S/C16H17N3S/c1-19-7-6-13-9-12(4-5-16(13)19)15(10-17)18-11-14-3-2-8-20-14/h2-5,8-9,15,18H,6-7,11H2,1H3
InChIKeyIDJKWWIMFQJORA-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.09
Rot. Bonds4

About 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile

2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile (PubChem CID 62095168) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
PubChem CID62095168
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
SMILESCN1CCc2cc(C(C#N)NCc3cccs3)ccc21
InChIInChI=1S/C16H17N3S/c1-19-7-6-13-9-12(4-5-16(13)19)15(10-17)18-11-14-3-2-8-20-14/h2-5,8-9,15,18H,6-7,11H2,1H3
InChIKeyIDJKWWIMFQJORA-UHFFFAOYSA-N
XLogP3.09
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 40890606
2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61005238
2-(3,5-difluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 106528833
2-(6-methyl-3-pyridinyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 104822436
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
2-(2-methylanilino)-2-(1-methyl-2,3-dihydroindol-5-yl)acetonitrile
CID 62097595
2-(2-fluoroanilino)-2-(1-methyl-2,3-dihydroindol-5-yl)acetonitrile
CID 62094989
2-(cyclopropylmethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetonitrile
CID 55034834
3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
CID 79132691
2-(2-ethylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 62415861
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61006582
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(thiophen-2-ylmethylamino)acetonitrile
CID 115350886

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile (CID 62095168) is 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile is CN1CCc2cc(C(C#N)NCc3cccs3)ccc21.
What is the InChIKey of 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The InChIKey is IDJKWWIMFQJORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-19-7-6-13-9-12(4-5-16(13)19)15(10-17)18-11-14-3-2-8-20-14/h2-5,8-9,15,18H,6-7,11H2,1H3.
What are the key properties of 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile?
2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile has a molecular weight of 283.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 62095168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).