6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile

C95H83F9N10O14 — CID 161297032

IUPAC6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
SMILESCC(C)n1cc(C#N)c2cc3c(cc21)OCCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(F)F)cc12.CCn1c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc3c(cc21)OCCO3.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1.N#Cc1cn(C(F)F)c2cc(OC(F)F)ccc12
InChIInChI=1S/C20H19F2NO4.C19H15F3N2O2.C18H17NO3.C14H14N2O2.C13H12N2O2.C11H6F4N2O/c1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-10-9-15(11-16(17)18)27-20(21)22;1-3-24-17-10-14(25-2)8-9-15(17)16(11-23)18(24)12-4-6-13(7-5-12)26-19(20,21)22;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(17)18;1-9(2)16-8-10(7-15)11-5-13-14(6-12(11)16)18-4-3-17-13;1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12;12-10(13)17-5-6(4-16)8-2-1-7(3-9(8)17)18-11(14)15/h5-11,20H,4H2,1-3H3;4-10H,3H2,1-2H3;4-11H,1-3H3;5-6,8-9H,3-4H2,1-2H3;5-6,8H,2-4H2,1H3;1-3,5,10-11H
InChIKeyVHCLEGDZBZSRCM-UHFFFAOYSA-N
MW1759.75 g/mol
LogP22.36
Rot. Bonds19

About 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile

6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile (PubChem CID 161297032) has the molecular formula C95H83F9N10O14 and a molecular weight of 1759.75 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
PubChem CID161297032
Molecular FormulaC95H83F9N10O14
Molecular Weight1759.75 g/mol
Exact Mass1758.59
IUPAC Name6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
SMILESCC(C)n1cc(C#N)c2cc3c(cc21)OCCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(F)F)cc12.CCn1c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc3c(cc21)OCCO3.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1.N#Cc1cn(C(F)F)c2cc(OC(F)F)ccc12
InChIInChI=1S/C20H19F2NO4.C19H15F3N2O2.C18H17NO3.C14H14N2O2.C13H12N2O2.C11H6F4N2O/c1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-10-9-15(11-16(17)18)27-20(21)22;1-3-24-17-10-14(25-2)8-9-15(17)16(11-23)18(24)12-4-6-13(7-5-12)26-19(20,21)22;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(17)18;1-9(2)16-8-10(7-15)11-5-13-14(6-12(11)16)18-4-3-17-13;1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12;12-10(13)17-5-6(4-16)8-2-1-7(3-9(8)17)18-11(14)15/h5-11,20H,4H2,1-3H3;4-10H,3H2,1-2H3;4-11H,1-3H3;5-6,8-9H,3-4H2,1-2H3;5-6,8H,2-4H2,1H3;1-3,5,10-11H
InChIKeyVHCLEGDZBZSRCM-UHFFFAOYSA-N
XLogP22.36
TPSA269.64 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms128
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.75
LogP ≤ 522.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile (CID 161297032) is 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile is CC(C)n1cc(C#N)c2cc3c(cc21)OCCO3.CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(F)F)cc12.CCn1c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc3c(cc21)OCCO3.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1.N#Cc1cn(C(F)F)c2cc(OC(F)F)ccc12.
What is the InChIKey of 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The InChIKey is VHCLEGDZBZSRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4.C19H15F3N2O2.C18H17NO3.C14H14N2O2.C13H12N2O2.C11H6F4N2O/c1-4-26-19(24)18-12(2)23(13-5-7-14(25-3)8-6-13)17-10-9-15(11-16(17)18)27-20(21)22;1-3-24-17-10-14(25-2)8-9-15(17)16(11-23)18(24)12-4-6-13(7-5-12)26-19(20,21)22;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(17)18;1-9(2)16-8-10(7-15)11-5-13-14(6-12(11)16)18-4-3-17-13;1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12;12-10(13)17-5-6(4-16)8-2-1-7(3-9(8)17)18-11(14)15/h5-11,20H,4H2,1-3H3;4-10H,3H2,1-2H3;4-11H,1-3H3;5-6,8-9H,3-4H2,1-2H3;5-6,8H,2-4H2,1H3;1-3,5,10-11H.
What are the key properties of 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile has a molecular weight of 1759.75 g/mol, XLogP of 22.36, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile is sourced from PubChem (CID 161297032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).