2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole

C21H23NS — CID 140686365

IUPAC2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole
SMILESCC1Cc2cccc(C3C(C)CC4Sc5ccccc5C43)c2N1
InChIInChI=1S/C21H23NS/c1-12-10-18-20(15-7-3-4-9-17(15)23-18)19(12)16-8-5-6-14-11-13(2)22-21(14)16/h3-9,12-13,18-20,22H,10-11H2,1-2H3
InChIKeyGERSYEUIJMUSRJ-UHFFFAOYSA-N
MW321.49 g/mol
LogP5.42
Rot. Bonds1

About 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole

2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole (PubChem CID 140686365) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole
PubChem CID140686365
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole
SMILESCC1Cc2cccc(C3C(C)CC4Sc5ccccc5C43)c2N1
InChIInChI=1S/C21H23NS/c1-12-10-18-20(15-7-3-4-9-17(15)23-18)19(12)16-8-5-6-14-11-13(2)22-21(14)16/h3-9,12-13,18-20,22H,10-11H2,1-2H3
InChIKeyGERSYEUIJMUSRJ-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole with MolForge

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Related Compounds

7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole
CID 140801579
7-[(5aR)-1,2-dimethyl-2,3,3a,5a,10b,10c-hexahydro-1H-indeno[5,4-b][1]benzothiol-3-yl]-2-ethyl-2,3-dihydro-1H-indole
CID 130450318
7-ethyl-2-methyl-2,3-dihydro-1H-indole
CID 22759546
2-methyl-7-propan-2-yl-2,3-dihydro-1H-indole
CID 82276811
(2-methyl-2,3-dihydro-1H-indol-7-yl)methanamine
CID 117203931
(2S)-2-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-2,3-dihydro-1-benzothiophene
CID 11149916
2-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1H-indole
CID 105454725
(2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
CID 160690273
(2R)-2-methyl-2,3-dihydro-1H-indole;hydrochloride
CID 155819591
2,3-dimethyl-3,4-dihydro-2H-thiochromene
CID 19855208
(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
CID 160690274
(2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
CID 160690272

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole?
The IUPAC name of 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole (CID 140686365) is 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole.
What is the SMILES notation for 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole?
The canonical SMILES for 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole is CC1Cc2cccc(C3C(C)CC4Sc5ccccc5C43)c2N1.
What is the InChIKey of 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole?
The InChIKey is GERSYEUIJMUSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS/c1-12-10-18-20(15-7-3-4-9-17(15)23-18)19(12)16-8-5-6-14-11-13(2)22-21(14)16/h3-9,12-13,18-20,22H,10-11H2,1-2H3.
What are the key properties of 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole?
2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole has a molecular weight of 321.49 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole is sourced from PubChem (CID 140686365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).