(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C17H21N3O3S — CID 94677079

IUPAC(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S/c1-11-16-14(13-4-2-3-5-15(13)19-16)6-8-20(11)17(21)18-12-7-9-24(22,23)10-12/h2-5,11-12,19H,6-10H2,1H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyQHGVYFGAPPADHT-NWDGAFQWSA-N
MW347.44 g/mol
LogP1.98
Rot. Bonds1

About (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 94677079) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID94677079
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S/c1-11-16-14(13-4-2-3-5-15(13)19-16)6-8-20(11)17(21)18-12-7-9-24(22,23)10-12/h2-5,11-12,19H,6-10H2,1H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyQHGVYFGAPPADHT-NWDGAFQWSA-N
XLogP1.98
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506552
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea
CID 94639268
N-cyclohexyl-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20876900
(1S)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 95195713
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 94825109
(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
[(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate
CID 101236954

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 94677079) is (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is QHGVYFGAPPADHT-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-16-14(13-4-2-3-5-15(13)19-16)6-8-20(11)17(21)18-12-7-9-24(22,23)10-12/h2-5,11-12,19H,6-10H2,1H3,(H,18,21)/t11-,12+/m0/s1.
What are the key properties of (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 94677079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).