acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid

C19H24N2O4 — CID 44667494

IUPACacetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
SMILESCC(=O)O.O=C(O)C1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1
InChIInChI=1S/C17H20N2O2.C2H4O2/c20-16(21)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-1-5-9-17;1-2(3)4/h2-3,6-7,14,18-19H,1,4-5,8-10H2,(H,20,21);1H3,(H,3,4)
InChIKeyUMKSZSVVJNKCPF-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.02
Rot. Bonds1

About acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid

acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid (PubChem CID 44667494) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
PubChem CID44667494
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameacetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
SMILESCC(=O)O.O=C(O)C1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1
InChIInChI=1S/C17H20N2O2.C2H4O2/c20-16(21)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-1-5-9-17;1-2(3)4/h2-3,6-7,14,18-19H,1,4-5,8-10H2,(H,20,21);1H3,(H,3,4)
InChIKeyUMKSZSVVJNKCPF-UHFFFAOYSA-N
XLogP3.02
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 51671010
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
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
(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
CID 175670650
(3S)-1',2'-bis(1H-indol-3-yl)-3',5'-dioxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclopentene]-3-carboxylic acid
CID 11203291
methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
CID 3277949
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cycloheptane]
CID 10083666
tert-butyl (3S,4S)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369935
tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369933

Frequently Asked Questions

What is the IUPAC name of acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid?
The IUPAC name of acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid (CID 44667494) is acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid.
What is the SMILES notation for acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid?
The canonical SMILES for acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid is CC(=O)O.O=C(O)C1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1.
What is the InChIKey of acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid?
The InChIKey is UMKSZSVVJNKCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C2H4O2/c20-16(21)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-1-5-9-17;1-2(3)4/h2-3,6-7,14,18-19H,1,4-5,8-10H2,(H,20,21);1H3,(H,3,4).
What are the key properties of acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid?
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 3.02, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid is sourced from PubChem (CID 44667494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).