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

C18H22N2O2 — CID 25171551

IUPACmethyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCCC2)N1
InChIInChI=1S/C18H22N2O2/c1-22-18(21)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-3-7-11/h4-5,8-9,11,15-16,19-20H,2-3,6-7,10H2,1H3/t15-,16-/m0/s1
InChIKeyREDSPHFCLDPYHA-HOTGVXAUSA-N
MW298.39 g/mol
LogP3.09
Rot. Bonds2

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

methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 25171551) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID25171551
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCCC2)N1
InChIInChI=1S/C18H22N2O2/c1-22-18(21)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-3-7-11/h4-5,8-9,11,15-16,19-20H,2-3,6-7,10H2,1H3/t15-,16-/m0/s1
InChIKeyREDSPHFCLDPYHA-HOTGVXAUSA-N
XLogP3.09
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
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 (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1R,3S)-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11438373
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 15965539
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 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583
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-methylprop-1-enyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 95988379
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
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 (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 25171551) is methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCCC2)N1.
What is the InChIKey of methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is REDSPHFCLDPYHA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-22-18(21)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-3-7-11/h4-5,8-9,11,15-16,19-20H,2-3,6-7,10H2,1H3/t15-,16-/m0/s1.
What are the key properties of methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 25171551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).