acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate

C19H24N2O4 — CID 52993766

IUPACacetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
SMILESCC(=O)O.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CCCC2)N1
InChIInChI=1S/C17H20N2O2.C2H4O2/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;1-2(3)4/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3;1H3,(H,3,4)/t14-;/m0./s1
InChIKeyXLTOFYVPDKPPGY-UQKRIMTDSA-N
MW344.41 g/mol
LogP2.72
Rot. Bonds1

About acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate

acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate (PubChem CID 52993766) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate.

Molecular Properties

Compound Nameacetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
PubChem CID52993766
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameacetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
SMILESCC(=O)O.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CCCC2)N1
InChIInChI=1S/C17H20N2O2.C2H4O2/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;1-2(3)4/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3;1H3,(H,3,4)/t14-;/m0./s1
InChIKeyXLTOFYVPDKPPGY-UQKRIMTDSA-N
XLogP2.72
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-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;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
methyl (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxylate
CID 7195684
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
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 (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
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 (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate?
The IUPAC name of acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate (CID 52993766) is acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate.
What is the SMILES notation for acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate?
The canonical SMILES for acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate is CC(=O)O.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CCCC2)N1.
What is the InChIKey of acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate?
The InChIKey is XLTOFYVPDKPPGY-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H20N2O2.C2H4O2/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;1-2(3)4/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3;1H3,(H,3,4)/t14-;/m0./s1.
What are the key properties of acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate?
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.72, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate is sourced from PubChem (CID 52993766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).