[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

C24H31NO3S — CID 155031905

IUPAC[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCCc1ccc2c(c1)CC(C)N2Sc1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C24H31NO3S/c1-3-18-4-6-23-20(13-18)12-17(2)25(23)29-22-5-7-24(21(14-22)15-26)28-16-19-8-10-27-11-9-19/h4-7,13-14,17,19,26H,3,8-12,15-16H2,1-2H3
InChIKeyOOXKBCKAQLRTEL-UHFFFAOYSA-N
MW413.58 g/mol
LogP5.01
Rot. Bonds7

About [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (PubChem CID 155031905) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
PubChem CID155031905
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCCc1ccc2c(c1)CC(C)N2Sc1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C24H31NO3S/c1-3-18-4-6-23-20(13-18)12-17(2)25(23)29-22-5-7-24(21(14-22)15-26)28-16-19-8-10-27-11-9-19/h4-7,13-14,17,19,26H,3,8-12,15-16H2,1-2H3
InChIKeyOOXKBCKAQLRTEL-UHFFFAOYSA-N
XLogP5.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032023
6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
CID 155031930
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
[5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032157
2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
CID 155032141
[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 138518096
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032042
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145

Frequently Asked Questions

What is the IUPAC name of [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The IUPAC name of [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (CID 155031905) is [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.
What is the SMILES notation for [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The canonical SMILES for [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is CCc1ccc2c(c1)CC(C)N2Sc1ccc(OCC2CCOCC2)c(CO)c1.
What is the InChIKey of [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The InChIKey is OOXKBCKAQLRTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-3-18-4-6-23-20(13-18)12-17(2)25(23)29-22-5-7-24(21(14-22)15-26)28-16-19-8-10-27-11-9-19/h4-7,13-14,17,19,26H,3,8-12,15-16H2,1-2H3.
What are the key properties of [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol has a molecular weight of 413.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is sourced from PubChem (CID 155031905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).