2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile

C16H19N3S — CID 65497760

IUPAC2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCCSc1cc(N)cc2c1ccn2CC1(CC#N)CC1
InChIInChI=1S/C16H19N3S/c1-2-20-15-10-12(18)9-14-13(15)3-8-19(14)11-16(4-5-16)6-7-17/h3,8-10H,2,4-6,11,18H2,1H3
InChIKeyJOSILTVGYODKFP-UHFFFAOYSA-N
MW285.42 g/mol
LogP4.03
Rot. Bonds5

About 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 65497760) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID65497760
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCCSc1cc(N)cc2c1ccn2CC1(CC#N)CC1
InChIInChI=1S/C16H19N3S/c1-2-20-15-10-12(18)9-14-13(15)3-8-19(14)11-16(4-5-16)6-7-17/h3,8-10H,2,4-6,11,18H2,1H3
InChIKeyJOSILTVGYODKFP-UHFFFAOYSA-N
XLogP4.03
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3,5-Difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile
CID 11647122
2-[6-Amino-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile
CID 66842227
N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide
CID 69464227
[3-(2-Cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide
CID 87176050
2-[6-(Cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile
CID 87176051
1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine
CID 141126620
4-Benzylsulfanyl-1-methylindole-7-carbonitrile
CID 14910234
4-Ethylsulfanyl-1-[2-(trifluoromethoxy)ethyl]indol-6-amine
CID 65805412
4-Methylsulfanyl-1-[2-(trifluoromethoxy)ethyl]indol-6-amine
CID 65805413
4-Ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine
CID 78996558
4-Methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine
CID 78996561
4-Ethylsulfanyl-1-(2-fluoroethyl)indol-6-amine
CID 80694385

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile (CID 65497760) is 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile is CCSc1cc(N)cc2c1ccn2CC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is JOSILTVGYODKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-2-20-15-10-12(18)9-14-13(15)3-8-19(14)11-16(4-5-16)6-7-17/h3,8-10H,2,4-6,11,18H2,1H3.
What are the key properties of 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 285.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-4-ethylsulfanylindol-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).