1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine

C14H22N2O2S — CID 62131127

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine
SMILESCc1cc2c(n1CC1CCS(=O)(=O)C1)CCCC2N
InChIInChI=1S/C14H22N2O2S/c1-10-7-12-13(15)3-2-4-14(12)16(10)8-11-5-6-19(17,18)9-11/h7,11,13H,2-6,8-9,15H2,1H3
InChIKeyGLGQURIGWSQOSV-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.57
Rot. Bonds2

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine (PubChem CID 62131127) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine
PubChem CID62131127
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine
SMILESCc1cc2c(n1CC1CCS(=O)(=O)C1)CCCC2N
InChIInChI=1S/C14H22N2O2S/c1-10-7-12-13(15)3-2-4-14(12)16(10)8-11-5-6-19(17,18)9-11/h7,11,13H,2-6,8-9,15H2,1H3
InChIKeyGLGQURIGWSQOSV-UHFFFAOYSA-N
XLogP1.57
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 62132538
1-(3-cyclopentylpropyl)-2-methyl-4,5,6,7-tetrahydroindol-4-amine
CID 106008312
2-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydroindol-4-amine
CID 106407969
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydroindol-4-amine
CID 106421032
2-methyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydroindol-4-amine
CID 106407974
1-(1,1-dioxothian-3-yl)-4,5,6,7-tetrahydroindol-4-amine
CID 63922605
1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-amine
CID 62133246
2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline
CID 65454521
2-methyl-1-(oxolan-3-yl)-4,5,6,7-tetrahydroindol-4-amine
CID 80715831
2-methyl-1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindol-4-amine
CID 62812766
1-(2-chloro-4-iodophenyl)-2-methyl-4,5,6,7-tetrahydroindol-4-amine
CID 107605988
N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 54915682

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine (CID 62131127) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine is Cc1cc2c(n1CC1CCS(=O)(=O)C1)CCCC2N.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine?
The InChIKey is GLGQURIGWSQOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-7-12-13(15)3-2-4-14(12)16(10)8-11-5-6-19(17,18)9-11/h7,11,13H,2-6,8-9,15H2,1H3.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine has a molecular weight of 282.41 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine is sourced from PubChem (CID 62131127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).