3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride

C17H21ClN2O2 — CID 11493485

IUPAC3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCC1C(Cc2c(C(=O)O)[nH]c3ccccc23)=CCCN1C.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-11-12(6-5-9-19(11)2)10-14-13-7-3-4-8-15(13)18-16(14)17(20)21;/h3-4,6-8,11,18H,5,9-10H2,1-2H3,(H,20,21);1H
InChIKeyDMBITAUFWDEMGH-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.48
Rot. Bonds3

About 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride

3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 11493485) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride
PubChem CID11493485
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCC1C(Cc2c(C(=O)O)[nH]c3ccccc23)=CCCN1C.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-11-12(6-5-9-19(11)2)10-14-13-7-3-4-8-15(13)18-16(14)17(20)21;/h3-4,6-8,11,18H,5,9-10H2,1-2H3,(H,20,21);1H
InChIKeyDMBITAUFWDEMGH-UHFFFAOYSA-N
XLogP3.48
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride 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

methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate
CID 11673804
3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1H-indole-2-carboxylic acid
CID 25139701
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 4648254
3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
CID 145301705
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-benzyl-1H-indole-2-carboxamide
CID 70180298
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086

Frequently Asked Questions

What is the IUPAC name of 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride (CID 11493485) is 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride is CC1C(Cc2c(C(=O)O)[nH]c3ccccc23)=CCCN1C.Cl.
What is the InChIKey of 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is DMBITAUFWDEMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.ClH/c1-11-12(6-5-9-19(11)2)10-14-13-7-3-4-8-15(13)18-16(14)17(20)21;/h3-4,6-8,11,18H,5,9-10H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride?
3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 11493485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).