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

C18H22N4O4S — CID 42506552

IUPACN-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c23-17(20-12-6-8-27(25,26)11-12)9-19-18(24)22-7-5-14-13-3-1-2-4-15(13)21-16(14)10-22/h1-4,12,21H,5-11H2,(H,19,24)(H,20,23)/t12-/m1/s1
InChIKeyAAKSDVYBQGRKBH-GFCCVEGCSA-N
MW390.47 g/mol
LogP0.54
Rot. Bonds3

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

N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42506552) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42506552
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c23-17(20-12-6-8-27(25,26)11-12)9-19-18(24)22-7-5-14-13-3-1-2-4-15(13)21-16(14)10-22/h1-4,12,21H,5-11H2,(H,19,24)(H,20,23)/t12-/m1/s1
InChIKeyAAKSDVYBQGRKBH-GFCCVEGCSA-N
XLogP0.54
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506966
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94677079
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507311
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569960
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507400
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-oxo-5-phenylpentanamide
CID 110606015
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 40918158
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139471
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-phenylmethoxyacetyl)amino]acetamide
CID 94811329

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42506552) is N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is AAKSDVYBQGRKBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O4S/c23-17(20-12-6-8-27(25,26)11-12)9-19-18(24)22-7-5-14-13-3-1-2-4-15(13)21-16(14)10-22/h1-4,12,21H,5-11H2,(H,19,24)(H,20,23)/t12-/m1/s1.
What are the key properties of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42506552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).