methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate

C17H21N2O2+ — CID 3277949

IUPACmethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C2(CCCC2)[NH2+]1
InChIInChI=1S/C17H20N2O2/c1-21-16(20)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-5-9-17/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3/p+1
InChIKeySFOHSSOTLWYBOJ-UHFFFAOYSA-O
MW285.37 g/mol
LogP1.60
Rot. Bonds1

About methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate

methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate (PubChem CID 3277949) has the molecular formula C17H21N2O2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate.

Molecular Properties

Compound Namemethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
PubChem CID3277949
Molecular FormulaC17H21N2O2+
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Namemethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C2(CCCC2)[NH2+]1
InChIInChI=1S/C17H20N2O2/c1-21-16(20)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-5-9-17/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3/p+1
InChIKeySFOHSSOTLWYBOJ-UHFFFAOYSA-O
XLogP1.60
TPSA58.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 51671010
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6937468
(3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,4'-piperidin-1-ium]-3-carboxylate
CID 7077189
methyl (1S,3S)-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7047033
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
methyl 1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 3308973
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 146036440
methyl (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxylate
CID 7195684
methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7077911

Frequently Asked Questions

What is the IUPAC name of methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate?
The IUPAC name of methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate (CID 3277949) is methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate.
What is the SMILES notation for methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate?
The canonical SMILES for methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C2(CCCC2)[NH2+]1.
What is the InChIKey of methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate?
The InChIKey is SFOHSSOTLWYBOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N2O2/c1-21-16(20)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-5-9-17/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3/p+1.
What are the key properties of methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate?
methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate is sourced from PubChem (CID 3277949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).