[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C19H22N2O5S — CID 7404408

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O5S/c22-18(20-13-7-8-27(24,25)11-13)10-26-19(23)12-5-6-17-15(9-12)14-3-1-2-4-16(14)21-17/h5-6,9,13,21H,1-4,7-8,10-11H2,(H,20,22)/t13-/m1/s1
InChIKeyJUJSNBKSWLRBBM-CYBMUJFWSA-N
MW390.46 g/mol
LogP1.51
Rot. Bonds4

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 7404408) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID7404408
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O5S/c22-18(20-13-7-8-27(24,25)11-13)10-26-19(23)12-5-6-17-15(9-12)14-3-1-2-4-16(14)21-17/h5-6,9,13,21H,1-4,7-8,10-11H2,(H,20,22)/t13-/m1/s1
InChIKeyJUJSNBKSWLRBBM-CYBMUJFWSA-N
XLogP1.51
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 52528292
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 25397465
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970
(6S)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 40896802
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42980966
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 7404408) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is JUJSNBKSWLRBBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O5S/c22-18(20-13-7-8-27(24,25)11-13)10-26-19(23)12-5-6-17-15(9-12)14-3-1-2-4-16(14)21-17/h5-6,9,13,21H,1-4,7-8,10-11H2,(H,20,22)/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 7404408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).