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

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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).