N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

C18H22N2O3S — CID 94040968

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)c1cccc2c3c([nH]c12)CCCC3
InChIInChI=1S/C18H22N2O3S/c21-18(19-10-12-8-9-24(22,23)11-12)15-6-3-5-14-13-4-1-2-7-16(13)20-17(14)15/h3,5-6,12,20H,1-2,4,7-11H2,(H,19,21)/t12-/m0/s1
InChIKeyKZWMAWBAAZJQMC-LBPRGKRZSA-N
MW346.45 g/mol
LogP2.21
Rot. Bonds3

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (PubChem CID 94040968) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
PubChem CID94040968
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)c1cccc2c3c([nH]c12)CCCC3
InChIInChI=1S/C18H22N2O3S/c21-18(19-10-12-8-9-24(22,23)11-12)15-6-3-5-14-13-4-1-2-7-16(13)20-17(14)15/h3,5-6,12,20H,1-2,4,7-11H2,(H,19,21)/t12-/m0/s1
InChIKeyKZWMAWBAAZJQMC-LBPRGKRZSA-N
XLogP2.21
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.21
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

N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 133267951
N-(1,1-dioxothiolan-3-yl)-N-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxamide
CID 42951546
N-[2-(2-methylpropanoylamino)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 46581679
N-[(1,1-dioxothiolan-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040333
N-[4-(4-methylpiperidin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 55814693
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
N-[4-(2-methylpiperidin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 55811546
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 56523379
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 146040309

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (CID 94040968) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cccc2c3c([nH]c12)CCCC3.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The InChIKey is KZWMAWBAAZJQMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-18(19-10-12-8-9-24(22,23)11-12)15-6-3-5-14-13-4-1-2-7-16(13)20-17(14)15/h3,5-6,12,20H,1-2,4,7-11H2,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is sourced from PubChem (CID 94040968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).