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

C27H31NS — CID 130450318

IUPAC7-[(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
SMILESCCC1Cc2cccc(C3C(C)C(C)C4C3C=C[C@H]3Sc5ccccc5C43)c2N1
InChIInChI=1S/C27H31NS/c1-4-18-14-17-8-7-10-21(27(17)28-18)24-15(2)16(3)25-20(24)12-13-23-26(25)19-9-5-6-11-22(19)29-23/h5-13,15-16,18,20,23-26,28H,4,14H2,1-3H3/t15?,16?,18?,20?,23-,24?,25?,26?/m1/s1
InChIKeyUHUJXNWZSBEKMR-AJIGWSCSSA-N
MW401.62 g/mol
LogP6.86
Rot. Bonds2

About 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

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 (PubChem CID 130450318) has the molecular formula C27H31NS and a molecular weight of 401.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID130450318
Molecular FormulaC27H31NS
Molecular Weight401.62 g/mol
Exact Mass401.22
IUPAC Name7-[(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
SMILESCCC1Cc2cccc(C3C(C)C(C)C4C3C=C[C@H]3Sc5ccccc5C43)c2N1
InChIInChI=1S/C27H31NS/c1-4-18-14-17-8-7-10-21(27(17)28-18)24-15(2)16(3)25-20(24)12-13-23-26(25)19-9-5-6-11-22(19)29-23/h5-13,15-16,18,20,23-26,28H,4,14H2,1-3H3/t15?,16?,18?,20?,23-,24?,25?,26?/m1/s1
InChIKeyUHUJXNWZSBEKMR-AJIGWSCSSA-N
XLogP6.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-1,2,3,4-tetrahydroquinoline;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propyl-1,2,3,4-tetrahydroquinoline
CID 162289776
(1R,3R)-3-ethyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228506
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
(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 92977970
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
8-(2,3,4,5-tetramethylcyclopentyl)-1,2,3,4-tetrahydroquinoline
CID 59229481
3-ethyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83970505
tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))
CID 162289769
3-ethyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b][1,4]oxazine
CID 43174689
1-ethyl-2,3-dihydro-1H-indene
CID 20971
(1S,2S)-1-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 163236306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1Cc2cccc(C3C(C)C(C)C4C3C=C[C@H]3Sc5ccccc5C43)c2N1.
What is the InChIKey of 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?
The InChIKey is UHUJXNWZSBEKMR-AJIGWSCSSA-N. The full InChI is InChI=1S/C27H31NS/c1-4-18-14-17-8-7-10-21(27(17)28-18)24-15(2)16(3)25-20(24)12-13-23-26(25)19-9-5-6-11-22(19)29-23/h5-13,15-16,18,20,23-26,28H,4,14H2,1-3H3/t15?,16?,18?,20?,23-,24?,25?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.62 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130450318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).