(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C15H15N2O3- — CID 6968378

IUPAC(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCC(=O)N1[C@H](C(=O)[O-])Cc2c([nH]c3ccccc23)[C@@H]1C
InChIInChI=1S/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20)/p-1/t8-,13-/m0/s1
InChIKeyOSXCHCJGSVTSSB-SDBXPKJASA-M
MW271.30 g/mol
LogP0.75
Rot. Bonds1

About (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 6968378) has the molecular formula C15H15N2O3- and a molecular weight of 271.30 g/mol. Its IUPAC name is (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID6968378
Molecular FormulaC15H15N2O3-
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCC(=O)N1[C@H](C(=O)[O-])Cc2c([nH]c3ccccc23)[C@@H]1C
InChIInChI=1S/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20)/p-1/t8-,13-/m0/s1
InChIKeyOSXCHCJGSVTSSB-SDBXPKJASA-M
XLogP0.75
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylate
CID 6995637
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6920042
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 102063245
(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate
CID 6997617
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 88644242
14-hydroxy-10-methyl-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25059735

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 6968378) is (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CC(=O)N1[C@H](C(=O)[O-])Cc2c([nH]c3ccccc23)[C@@H]1C.
What is the InChIKey of (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OSXCHCJGSVTSSB-SDBXPKJASA-M. The full InChI is InChI=1S/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20)/p-1/t8-,13-/m0/s1.
What are the key properties of (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 6968378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).