methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate

C23H30F2N2O2 — CID 156540397

IUPACmethyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(C)C2CCC(NC3CC(F)(F)C3)CC2)c2ccccc12
InChIInChI=1S/C23H30F2N2O2/c1-14(16-8-10-17(11-9-16)26-18-12-23(24,25)13-18)27-15(2)21(22(28)29-3)19-6-4-5-7-20(19)27/h4-7,14,16-18,26H,8-13H2,1-3H3
InChIKeyLWRTZPHCGGATCX-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.24
Rot. Bonds5

About methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate

methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate (PubChem CID 156540397) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate
PubChem CID156540397
Molecular FormulaC23H30F2N2O2
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC Namemethyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(C)C2CCC(NC3CC(F)(F)C3)CC2)c2ccccc12
InChIInChI=1S/C23H30F2N2O2/c1-14(16-8-10-17(11-9-16)26-18-12-23(24,25)13-18)27-15(2)21(22(28)29-3)19-6-4-5-7-20(19)27/h4-7,14,16-18,26H,8-13H2,1-3H3
InChIKeyLWRTZPHCGGATCX-UHFFFAOYSA-N
XLogP5.24
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate with MolForge

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Related Compounds

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-[(1R)-1-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]ethyl]indole-3-carboxylate
CID 156562017
methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate
CID 122458447
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
methyl 2-methyl-1-[(2R)-1-oxopropan-2-yl]indole-3-carboxylate
CID 142590019
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-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 126648800
1-[(1R)-1-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 144791409
methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate
CID 175152753
1-(1-cyclohexylethyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 144683606
1-[1-[1-[(1-fluorocyclopropyl)methyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 123189264

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate (CID 156540397) is methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(C(C)C2CCC(NC3CC(F)(F)C3)CC2)c2ccccc12.
What is the InChIKey of methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate?
The InChIKey is LWRTZPHCGGATCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-14(16-8-10-17(11-9-16)26-18-12-23(24,25)13-18)27-15(2)21(22(28)29-3)19-6-4-5-7-20(19)27/h4-7,14,16-18,26H,8-13H2,1-3H3.
What are the key properties of methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate?
methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate is sourced from PubChem (CID 156540397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).