methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate

C18H22N2O2 — CID 11673804

IUPACmethyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1CC1=CCCN(C)C1C
InChIInChI=1S/C18H22N2O2/c1-12-13(7-6-10-20(12)2)11-15-14-8-4-5-9-16(14)19-17(15)18(21)22-3/h4-5,7-9,12,19H,6,10-11H2,1-3H3
InChIKeyCRAIMGYOKDUUOH-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.15
Rot. Bonds3

About methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate

methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate (PubChem CID 11673804) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate
PubChem CID11673804
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1CC1=CCCN(C)C1C
InChIInChI=1S/C18H22N2O2/c1-12-13(7-6-10-20(12)2)11-15-14-8-4-5-9-16(14)19-17(15)18(21)22-3/h4-5,7-9,12,19H,6,10-11H2,1-3H3
InChIKeyCRAIMGYOKDUUOH-UHFFFAOYSA-N
XLogP3.15
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 11493485
3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1H-indole-2-carboxylic acid
CID 25139701
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate
CID 67695233
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate (CID 11673804) is methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1CC1=CCCN(C)C1C.
What is the InChIKey of methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate?
The InChIKey is CRAIMGYOKDUUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12-13(7-6-10-20(12)2)11-15-14-8-4-5-9-16(14)19-17(15)18(21)22-3/h4-5,7-9,12,19H,6,10-11H2,1-3H3.
What are the key properties of methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate?
methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 11673804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).