3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile

C16H19N3 — CID 11644537

IUPAC3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile
SMILESCN(C)C[C@H]1C[C@@H]1c1cn(C)c2ccc(C#N)cc12
InChIInChI=1S/C16H19N3/c1-18(2)9-12-7-13(12)15-10-19(3)16-5-4-11(8-17)6-14(15)16/h4-6,10,12-13H,7,9H2,1-3H3/t12-,13+/m1/s1
InChIKeyKOGVQIODXLTVAN-OLZOCXBDSA-N
MW253.35 g/mol
LogP2.72
Rot. Bonds3

About 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile

3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile (PubChem CID 11644537) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile
PubChem CID11644537
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile
SMILESCN(C)C[C@H]1C[C@@H]1c1cn(C)c2ccc(C#N)cc12
InChIInChI=1S/C16H19N3/c1-18(2)9-12-7-13(12)15-10-19(3)16-5-4-11(8-17)6-14(15)16/h4-6,10,12-13H,7,9H2,1-3H3/t12-,13+/m1/s1
InChIKeyKOGVQIODXLTVAN-OLZOCXBDSA-N
XLogP2.72
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile (CID 11644537) is 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile is CN(C)C[C@H]1C[C@@H]1c1cn(C)c2ccc(C#N)cc12.
What is the InChIKey of 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile?
The InChIKey is KOGVQIODXLTVAN-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19N3/c1-18(2)9-12-7-13(12)15-10-19(3)16-5-4-11(8-17)6-14(15)16/h4-6,10,12-13H,7,9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile?
3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 11644537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).