methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate

C25H30F2N2O2 — CID 70879165

IUPACmethyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate
SMILESCOC(=O)CC(CN1c2ccc(C)cc2C2CCN(C)CCC21)c1ccc(F)cc1F
InChIInChI=1S/C25H30F2N2O2/c1-16-4-7-23-21(12-16)20-8-10-28(2)11-9-24(20)29(23)15-17(13-25(30)31-3)19-6-5-18(26)14-22(19)27/h4-7,12,14,17,20,24H,8-11,13,15H2,1-3H3
InChIKeyYDRVEEYWIMSKHA-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.62
Rot. Bonds5

About methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate

methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate (PubChem CID 70879165) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate
PubChem CID70879165
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Namemethyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate
SMILESCOC(=O)CC(CN1c2ccc(C)cc2C2CCN(C)CCC21)c1ccc(F)cc1F
InChIInChI=1S/C25H30F2N2O2/c1-16-4-7-23-21(12-16)20-8-10-28(2)11-9-24(20)29(23)15-17(13-25(30)31-3)19-6-5-18(26)14-22(19)27/h4-7,12,14,17,20,24H,8-11,13,15H2,1-3H3
InChIKeyYDRVEEYWIMSKHA-UHFFFAOYSA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate?
The IUPAC name of methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate (CID 70879165) is methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate.
What is the SMILES notation for methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate?
The canonical SMILES for methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate is COC(=O)CC(CN1c2ccc(C)cc2C2CCN(C)CCC21)c1ccc(F)cc1F.
What is the InChIKey of methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate?
The InChIKey is YDRVEEYWIMSKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-16-4-7-23-21(12-16)20-8-10-28(2)11-9-24(20)29(23)15-17(13-25(30)31-3)19-6-5-18(26)14-22(19)27/h4-7,12,14,17,20,24H,8-11,13,15H2,1-3H3.
What are the key properties of methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate?
methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate has a molecular weight of 428.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-difluorophenyl)-4-(3,9-dimethyl-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indol-6-yl)butanoate is sourced from PubChem (CID 70879165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).