2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid

C18H24NO2+ — CID 20641163

IUPAC2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid
SMILESCCC[N+]1=C(C)C2(CCCCC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H23NO2/c1-3-11-19-13(2)18(9-5-4-6-10-18)15-12-14(17(20)21)7-8-16(15)19/h7-8,12H,3-6,9-11H2,1-2H3/p+1
InChIKeyHCQHLIVDVSXXKU-UHFFFAOYSA-O
MW286.39 g/mol
LogP4.12
Rot. Bonds3

About 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid

2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid (PubChem CID 20641163) has the molecular formula C18H24NO2+ and a molecular weight of 286.39 g/mol. Its IUPAC name is 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid.

Molecular Properties

Compound Name2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid
PubChem CID20641163
Molecular FormulaC18H24NO2+
Molecular Weight286.39 g/mol
Exact Mass286.18
IUPAC Name2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid
SMILESCCC[N+]1=C(C)C2(CCCCC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H23NO2/c1-3-11-19-13(2)18(9-5-4-6-10-18)15-12-14(17(20)21)7-8-16(15)19/h7-8,12H,3-6,9-11H2,1-2H3/p+1
InChIKeyHCQHLIVDVSXXKU-UHFFFAOYSA-O
XLogP4.12
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-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

1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 58526611
2-(5'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)-N-phenylethanimine
CID 91577871
1',2',5'-trimethylspiro[cyclopentane-1,3'-indol-1-ium]
CID 22953136
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
CID 18989995
3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
CID 79686719
2-(1-tert-butylcyclopropyl)terephthalic acid
CID 67914061
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
CID 171764971
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062
2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid
CID 162536009
propanoic acid;terephthalic acid
CID 158352815
4-[(1-fluorocyclooctyl)methyl]benzoic acid
CID 144590205

Frequently Asked Questions

What is the IUPAC name of 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid?
The IUPAC name of 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid (CID 20641163) is 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid.
What is the SMILES notation for 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid?
The canonical SMILES for 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid is CCC[N+]1=C(C)C2(CCCCC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid?
The InChIKey is HCQHLIVDVSXXKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23NO2/c1-3-11-19-13(2)18(9-5-4-6-10-18)15-12-14(17(20)21)7-8-16(15)19/h7-8,12H,3-6,9-11H2,1-2H3/p+1.
What are the key properties of 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid?
2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid has a molecular weight of 286.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid is sourced from PubChem (CID 20641163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).