methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate

C21H26F2N2O3 — CID 122458447

IUPACmethyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(C)C2CCN(C(=O)C(F)F)C(C)C2)c2ccccc12
InChIInChI=1S/C21H26F2N2O3/c1-12-11-15(9-10-24(12)20(26)19(22)23)13(2)25-14(3)18(21(27)28-4)16-7-5-6-8-17(16)25/h5-8,12-13,15,19H,9-11H2,1-4H3
InChIKeyGUAWKFFZMVUOHF-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.19
Rot. Bonds4

About methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate

methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate (PubChem CID 122458447) has the molecular formula C21H26F2N2O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate
PubChem CID122458447
Molecular FormulaC21H26F2N2O3
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namemethyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(C)C2CCN(C(=O)C(F)F)C(C)C2)c2ccccc12
InChIInChI=1S/C21H26F2N2O3/c1-12-11-15(9-10-24(12)20(26)19(22)23)13(2)25-14(3)18(21(27)28-4)16-7-5-6-8-17(16)25/h5-8,12-13,15,19H,9-11H2,1-4H3
InChIKeyGUAWKFFZMVUOHF-UHFFFAOYSA-N
XLogP4.19
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate
CID 156540397
methyl 1-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
CID 156561596
methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
CID 156562021
methyl 2-methyl-1-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]indole-3-carboxylate
CID 175400731
2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 126648800
methyl 2-methyl-1-[(1R)-1-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]ethyl]indole-3-carboxylate
CID 156562017
methyl 2-methyl-1-[(2R)-1-oxopropan-2-yl]indole-3-carboxylate
CID 142590019
1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid
CID 122458398
methyl 2-methyl-1-[(1R)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.0]hexanyl]ethyl]indole-3-carboxylate
CID 167042231
2-[3-[1-[1-[1-(2-fluoro-2-methylpropyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 159983906
2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
CID 155095118
1-[1-[1-(2,2-difluoroethyl)-2-ethylpiperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 122491251

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate (CID 122458447) is methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(C(C)C2CCN(C(=O)C(F)F)C(C)C2)c2ccccc12.
What is the InChIKey of methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate?
The InChIKey is GUAWKFFZMVUOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O3/c1-12-11-15(9-10-24(12)20(26)19(22)23)13(2)25-14(3)18(21(27)28-4)16-7-5-6-8-17(16)25/h5-8,12-13,15,19H,9-11H2,1-4H3.
What are the key properties of methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate?
methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate is sourced from PubChem (CID 122458447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).