7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile

C45H36FN3O2 — CID 123968185

IUPAC7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile
SMILESCOc1ccc(Cn2ccc3cccc(-c4ccc(C#N)cc4)c32)cc1.COc1ccc(Cn2ccc3cccc(-c4ccc(F)cc4)c32)cc1
InChIInChI=1S/C23H18N2O.C22H18FNO/c1-26-21-11-7-18(8-12-21)16-25-14-13-20-3-2-4-22(23(20)25)19-9-5-17(15-24)6-10-19;1-25-20-11-5-16(6-12-20)15-24-14-13-18-3-2-4-21(22(18)24)17-7-9-19(23)10-8-17/h2-14H,16H2,1H3;2-14H,15H2,1H3
InChIKeyYNMBKODLYNIITQ-UHFFFAOYSA-N
MW669.80 g/mol
LogP10.74
Rot. Bonds8

About 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile

7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile (PubChem CID 123968185) has the molecular formula C45H36FN3O2 and a molecular weight of 669.80 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile.

Molecular Properties

Compound Name7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile
PubChem CID123968185
Molecular FormulaC45H36FN3O2
Molecular Weight669.80 g/mol
Exact Mass669.28
IUPAC Name7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile
SMILESCOc1ccc(Cn2ccc3cccc(-c4ccc(C#N)cc4)c32)cc1.COc1ccc(Cn2ccc3cccc(-c4ccc(F)cc4)c32)cc1
InChIInChI=1S/C23H18N2O.C22H18FNO/c1-26-21-11-7-18(8-12-21)16-25-14-13-20-3-2-4-22(23(20)25)19-9-5-17(15-24)6-10-19;1-25-20-11-5-16(6-12-20)15-24-14-13-18-3-2-4-21(22(18)24)17-7-9-19(23)10-8-17/h2-14H,16H2,1H3;2-14H,15H2,1H3
InChIKeyYNMBKODLYNIITQ-UHFFFAOYSA-N
XLogP10.74
TPSA52.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile
CID 66758031
1-[(4-methoxyphenyl)methyl]indol-7-amine
CID 114935856
4-[[7-(aminomethyl)indol-1-yl]methyl]benzonitrile
CID 102913605
1-benzyl-4-(4-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 56598065
4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
CID 122184594
4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 154199883
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71655659
4-methoxy(13C)benzonitrile
CID 175991125
4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile
CID 153398267
1-[(4-fluorophenyl)methyl]indole-7-carboxylic acid
CID 58125316

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile?
The IUPAC name of 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile (CID 123968185) is 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile.
What is the SMILES notation for 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile?
The canonical SMILES for 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile is COc1ccc(Cn2ccc3cccc(-c4ccc(C#N)cc4)c32)cc1.COc1ccc(Cn2ccc3cccc(-c4ccc(F)cc4)c32)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile?
The InChIKey is YNMBKODLYNIITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O.C22H18FNO/c1-26-21-11-7-18(8-12-21)16-25-14-13-20-3-2-4-22(23(20)25)19-9-5-17(15-24)6-10-19;1-25-20-11-5-16(6-12-20)15-24-14-13-18-3-2-4-21(22(18)24)17-7-9-19(23)10-8-17/h2-14H,16H2,1H3;2-14H,15H2,1H3.
What are the key properties of 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile?
7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile has a molecular weight of 669.80 g/mol, XLogP of 10.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile is sourced from PubChem (CID 123968185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).