2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C18H22N2O3S2 — CID 52511257

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O3S2/c1-12-18-15(14-4-2-3-5-16(14)19-18)6-8-20(12)17(21)10-24-13-7-9-25(22,23)11-13/h2-5,12-13,19H,6-11H2,1H3/t12-,13+/m0/s1
InChIKeyZYCNODCZAAIFQN-QWHCGFSZSA-N
MW378.52 g/mol
LogP2.53
Rot. Bonds3

About 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 52511257) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID52511257
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O3S2/c1-12-18-15(14-4-2-3-5-16(14)19-18)6-8-20(12)17(21)10-24-13-7-9-25(22,23)11-13/h2-5,12-13,19H,6-11H2,1H3/t12-,13+/m0/s1
InChIKeyZYCNODCZAAIFQN-QWHCGFSZSA-N
XLogP2.53
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94677079
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 94806870
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 71890253
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 94625293
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one
CID 54170461
1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 46968468

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 52511257) is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CS[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is ZYCNODCZAAIFQN-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-12-18-15(14-4-2-3-5-16(14)19-18)6-8-20(12)17(21)10-24-13-7-9-25(22,23)11-13/h2-5,12-13,19H,6-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 52511257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).