methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate

C18H22N2O2 — CID 51671010

IUPACmethyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1
InChIInChI=1S/C18H22N2O2/c1-22-17(21)15-11-13-12-7-3-4-8-14(12)19-16(13)18(20-15)9-5-2-6-10-18/h3-4,7-8,15,19-20H,2,5-6,9-11H2,1H3/t15-/m1/s1
InChIKeyNNRKLQFGDYCULE-OAHLLOKOSA-N
MW298.39 g/mol
LogP3.01
Rot. Bonds1

About methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate

methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate (PubChem CID 51671010) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
PubChem CID51671010
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1
InChIInChI=1S/C18H22N2O2/c1-22-17(21)15-11-13-12-7-3-4-8-14(12)19-16(13)18(20-15)9-5-2-6-10-18/h3-4,7-8,15,19-20H,2,5-6,9-11H2,1H3/t15-/m1/s1
InChIKeyNNRKLQFGDYCULE-OAHLLOKOSA-N
XLogP3.01
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate with MolForge

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Related Compounds

acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
methyl (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxylate
CID 7195684
methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
CID 3277949
methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 11484225
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl (1R,3S)-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11438373
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The IUPAC name of methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate (CID 51671010) is methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate.
What is the SMILES notation for methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The canonical SMILES for methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1.
What is the InChIKey of methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The InChIKey is NNRKLQFGDYCULE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-22-17(21)15-11-13-12-7-3-4-8-14(12)19-16(13)18(20-15)9-5-2-6-10-18/h3-4,7-8,15,19-20H,2,5-6,9-11H2,1H3/t15-/m1/s1.
What are the key properties of methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate is sourced from PubChem (CID 51671010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).