methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C17H22N2O2 — CID 40535432

IUPACmethyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCC[C@H]1N[C@@H](C(=O)OC)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C17H22N2O2/c1-3-4-8-14-16-12(10-15(18-14)17(20)21-2)11-7-5-6-9-13(11)19-16/h5-7,9,14-15,18-19H,3-4,8,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyGPBNJTMIVFODFK-HUUCEWRRSA-N
MW286.38 g/mol
LogP3.09
Rot. Bonds4

About methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 40535432) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID40535432
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCC[C@H]1N[C@@H](C(=O)OC)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C17H22N2O2/c1-3-4-8-14-16-12(10-15(18-14)17(20)21-2)11-7-5-6-9-13(11)19-16/h5-7,9,14-15,18-19H,3-4,8,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyGPBNJTMIVFODFK-HUUCEWRRSA-N
XLogP3.09
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl (1R,3S)-1-pentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248580
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl (1R,3S)-1-(2-methylprop-1-enyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 95988379
methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 25171551
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 40535432) is methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCCC[C@H]1N[C@@H](C(=O)OC)Cc2c1[nH]c1ccccc21.
What is the InChIKey of methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is GPBNJTMIVFODFK-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-4-8-14-16-12(10-15(18-14)17(20)21-2)11-7-5-6-9-13(11)19-16/h5-7,9,14-15,18-19H,3-4,8,10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 40535432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).