7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole

C23H27NS — CID 140801579

IUPAC7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole
SMILESCc1cc2c(c(C3C(C)C(C)C4c5ccccc5SC43)c1)NC(C)C2
InChIInChI=1S/C23H27NS/c1-12-9-16-11-13(2)24-22(16)18(10-12)21-15(4)14(3)20-17-7-5-6-8-19(17)25-23(20)21/h5-10,13-15,20-21,23-24H,11H2,1-4H3
InChIKeyVDANXLUWNONRHY-UHFFFAOYSA-N
MW349.54 g/mol
LogP5.98
Rot. Bonds1

About 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole

7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole (PubChem CID 140801579) has the molecular formula C23H27NS and a molecular weight of 349.54 g/mol. Its IUPAC name is 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole
PubChem CID140801579
Molecular FormulaC23H27NS
Molecular Weight349.54 g/mol
Exact Mass349.19
IUPAC Name7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole
SMILESCc1cc2c(c(C3C(C)C(C)C4c5ccccc5SC43)c1)NC(C)C2
InChIInChI=1S/C23H27NS/c1-12-9-16-11-13(2)24-22(16)18(10-12)21-15(4)14(3)20-17-7-5-6-8-19(17)25-23(20)21/h5-10,13-15,20-21,23-24H,11H2,1-4H3
InChIKeyVDANXLUWNONRHY-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-7-(2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-2,3-dihydro-1H-indole
CID 140686365
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
6-bromo-8-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-3,4-dihydro-2H-quinolin-1-ide;2-tert-butyl-8-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-3,4-dihydro-2H-quinolin-1-ide;carbanide;7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-3,4-dihydro-2H-quinolin-1-ide;7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2-ethyl-3,4-dihydro-2H-quinolin-1-ide;7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2-methyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-ide;8-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-6-methyl-3,4-dihydro-2H-quinolin-1-ide;nonakis(titanium(4+))
CID 162286330
(2S)-2,6-dimethyl-2,3-dihydro-1H-indole
CID 130731712
carbanide;[(2,3-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethylsilyl]-phenylazanide;titanium(4+)
CID 140787560
tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))
CID 162285765
(2R)-2-methyl-2,3-dihydro-1H-indole;hydrochloride
CID 155819591
N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline
CID 140819871
carbanide;dichlorotitanium;trichlorotitanium(1+);(tricyclohexyl-λ5-phosphanylidene)azanide;tricyclohexyl(trimethylsilylimino)-λ5-phosphane;bis(1,2,3-trimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiole)
CID 162297766
7-ethyl-2-methyl-2,3-dihydro-1H-indole
CID 22759546
2-methyl-7-propan-2-yl-2,3-dihydro-1H-indole
CID 82276811
1,5-dimethyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 23051143

Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole?
The IUPAC name of 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) is 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole.
What is the SMILES notation for 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole?
The canonical SMILES for 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole is Cc1cc2c(c(C3C(C)C(C)C4c5ccccc5SC43)c1)NC(C)C2.
What is the InChIKey of 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole?
The InChIKey is VDANXLUWNONRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NS/c1-12-9-16-11-13(2)24-22(16)18(10-12)21-15(4)14(3)20-17-7-5-6-8-19(17)25-23(20)21/h5-10,13-15,20-21,23-24H,11H2,1-4H3.
What are the key properties of 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole?
7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole has a molecular weight of 349.54 g/mol, XLogP of 5.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-2,5-dimethyl-2,3-dihydro-1H-indole is sourced from PubChem (CID 140801579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).