(3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile

C11H13N3 — CID 130606548

IUPAC(3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile
SMILESN#CC[C@H](N)c1cccc2c1NCC2
InChIInChI=1S/C11H13N3/c12-6-4-10(13)9-3-1-2-8-5-7-14-11(8)9/h1-3,10,14H,4-5,7,13H2/t10-/m0/s1
InChIKeyBPVLZBKAUNBLGR-JTQLQIEISA-N
MW187.25 g/mol
LogP1.57
Rot. Bonds2

About (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile

(3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile (PubChem CID 130606548) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile
PubChem CID130606548
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name(3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile
SMILESN#CC[C@H](N)c1cccc2c1NCC2
InChIInChI=1S/C11H13N3/c12-6-4-10(13)9-3-1-2-8-5-7-14-11(8)9/h1-3,10,14H,4-5,7,13H2/t10-/m0/s1
InChIKeyBPVLZBKAUNBLGR-JTQLQIEISA-N
XLogP1.57
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-(2,3-dihydro-1H-indol-7-yl)ethanol
CID 55278047
(3R)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propan-1-ol
CID 55264438
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
(3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile
CID 130616932
7-(1-fluoro-2-pyridin-4-ylethyl)-2,3-dihydro-1H-indole
CID 113394346
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
3-amino-3-(2-chloro-3-iodophenyl)propanenitrile
CID 130043829
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile (CID 130606548) is (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile is N#CC[C@H](N)c1cccc2c1NCC2.
What is the InChIKey of (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile?
The InChIKey is BPVLZBKAUNBLGR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13N3/c12-6-4-10(13)9-3-1-2-8-5-7-14-11(8)9/h1-3,10,14H,4-5,7,13H2/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile?
(3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile has a molecular weight of 187.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,3-dihydro-1H-indol-7-yl)propanenitrile is sourced from PubChem (CID 130606548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).