5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde

C68H59FN4O8 — CID 157231928

IUPAC5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
SMILESCOc1cc2c(C=O)c(-c3ccccc3)n(C)c2cc1OC.COc1ccc(-c2c(C=O)c3ccc(F)cc3n2C)cc1.COc1ccc2c(C=O)c(-c3ccccc3)n(C)c2c1.Cn1c(-c2ccccc2)c(C=O)c2ccccc21
InChIInChI=1S/C18H17NO3.C17H14FNO2.C17H15NO2.C16H13NO/c1-19-15-10-17(22-3)16(21-2)9-13(15)14(11-20)18(19)12-7-5-4-6-8-12;1-19-16-9-12(18)5-8-14(16)15(10-20)17(19)11-3-6-13(21-2)7-4-11;1-18-16-10-13(20-2)8-9-14(16)15(11-19)17(18)12-6-4-3-5-7-12;1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h4-11H,1-3H3;3-10H,1-2H3;3-11H,1-2H3;2-11H,1H3
InChIKeyAUEZBADZSQVMFL-UHFFFAOYSA-N
MW1079.24 g/mol
LogP14.80
Rot. Bonds12

About 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde

5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde (PubChem CID 157231928) has the molecular formula C68H59FN4O8 and a molecular weight of 1079.24 g/mol. Its IUPAC name is 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde.

Molecular Properties

Compound Name5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
PubChem CID157231928
Molecular FormulaC68H59FN4O8
Molecular Weight1079.24 g/mol
Exact Mass1078.43
IUPAC Name5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
SMILESCOc1cc2c(C=O)c(-c3ccccc3)n(C)c2cc1OC.COc1ccc(-c2c(C=O)c3ccc(F)cc3n2C)cc1.COc1ccc2c(C=O)c(-c3ccccc3)n(C)c2c1.Cn1c(-c2ccccc2)c(C=O)c2ccccc21
InChIInChI=1S/C18H17NO3.C17H14FNO2.C17H15NO2.C16H13NO/c1-19-15-10-17(22-3)16(21-2)9-13(15)14(11-20)18(19)12-7-5-4-6-8-12;1-19-16-9-12(18)5-8-14(16)15(10-20)17(19)11-3-6-13(21-2)7-4-11;1-18-16-10-13(20-2)8-9-14(16)15(11-19)17(18)12-6-4-3-5-7-12;1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h4-11H,1-3H3;3-10H,1-2H3;3-11H,1-2H3;2-11H,1H3
InChIKeyAUEZBADZSQVMFL-UHFFFAOYSA-N
XLogP14.80
TPSA124.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.24
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-Methoxy-8-{3-[3,6-di(4-methoxyphenyl)-9H-9-carbazoly]propoxy}-(11aS)-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]-benzodiazepin-5-one
CID 53468631
6-Butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde
CID 10644289
(6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468827
(6aS)-3-[5-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468828
(6aS)-3-[5-[3,6-bis(4-fluorophenyl)carbazol-9-yl]-2-methylidenepentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 68242116
(6aS)-3-[(Z)-4-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]but-2-enoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 89529559
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;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 159683440
(3,4-Dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone
CID 161133372
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
(6aS)-3-[(Z)-4-[3,6-bis(4-fluorophenyl)carbazol-9-yl]but-2-enoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 173507194
1,2-Bis(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethane-1,2-dione
CID 16680218
(6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468829

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde?
The IUPAC name of 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde (CID 157231928) is 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde.
What is the SMILES notation for 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde?
The canonical SMILES for 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde is COc1cc2c(C=O)c(-c3ccccc3)n(C)c2cc1OC.COc1ccc(-c2c(C=O)c3ccc(F)cc3n2C)cc1.COc1ccc2c(C=O)c(-c3ccccc3)n(C)c2c1.Cn1c(-c2ccccc2)c(C=O)c2ccccc21.
What is the InChIKey of 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde?
The InChIKey is AUEZBADZSQVMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C17H14FNO2.C17H15NO2.C16H13NO/c1-19-15-10-17(22-3)16(21-2)9-13(15)14(11-20)18(19)12-7-5-4-6-8-12;1-19-16-9-12(18)5-8-14(16)15(10-20)17(19)11-3-6-13(21-2)7-4-11;1-18-16-10-13(20-2)8-9-14(16)15(11-19)17(18)12-6-4-3-5-7-12;1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h4-11H,1-3H3;3-10H,1-2H3;3-11H,1-2H3;2-11H,1H3.
What are the key properties of 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde?
5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde has a molecular weight of 1079.24 g/mol, XLogP of 14.80, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-methyl-2-phenylindole-3-carbaldehyde;6-fluoro-2-(4-methoxyphenyl)-1-methylindole-3-carbaldehyde;6-methoxy-1-methyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde is sourced from PubChem (CID 157231928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).