1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile

C31H17F3N4O — CID 141349029

IUPAC1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(-c3ccc(Oc4ccc(-n5ccc6ccc(C#N)cc65)c(C(F)(F)F)c4)cc3)c2c1
InChIInChI=1S/C31H17F3N4O/c32-31(33,34)27-17-26(9-10-28(27)38-14-12-23-4-2-21(19-36)16-30(23)38)39-25-7-5-24(6-8-25)37-13-11-22-3-1-20(18-35)15-29(22)37/h1-17H
InChIKeyBYTBYJJKHDGNEQ-UHFFFAOYSA-N
MW518.50 g/mol
LogP8.13
Rot. Bonds4

About 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile

1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile (PubChem CID 141349029) has the molecular formula C31H17F3N4O and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile
PubChem CID141349029
Molecular FormulaC31H17F3N4O
Molecular Weight518.50 g/mol
Exact Mass518.14
IUPAC Name1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(-c3ccc(Oc4ccc(-n5ccc6ccc(C#N)cc65)c(C(F)(F)F)c4)cc3)c2c1
InChIInChI=1S/C31H17F3N4O/c32-31(33,34)27-17-26(9-10-28(27)38-14-12-23-4-2-21(19-36)16-30(23)38)39-25-7-5-24(6-8-25)37-13-11-22-3-1-20(18-35)15-29(22)37/h1-17H
InChIKeyBYTBYJJKHDGNEQ-UHFFFAOYSA-N
XLogP8.13
TPSA66.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-((4-((3-(2-aminoethyl)-1H-indol-5-yloxy)methyl)phenyl)methoxy)-1H-indol-3-yl)ethanamine
CID 11797998
1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
1-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]indol-5-amine
CID 71520876
1-(3-Phenoxypropyl)-3-indolecarbonitrile
CID 1814064
5-Phenylmethoxy-1-[(4-propan-2-ylphenyl)methyl]-3-pyridin-4-ylindole;hydrochloride
CID 44531035
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 118720778
2-[1-(4-Phenoxyphenyl)indol-3-yl]ethanamine
CID 54765765
5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
CID 54766096
1-[Indol-1-yl-(3-methoxyphenyl)methyl]indole
CID 134133615
3-[4-[4-[4-(2-Fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1-(4-fluorophenyl)indole
CID 127037741
3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile
CID 54767506
5-(4-(4-(1,2-Dihydroxyethyl)-3-((S)-2,3-dihydroxypropyl)-1H-indol-1-yl)phenoxy)-2-(trifluoromethyl)benzonitrile
CID 54767677

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile?
The IUPAC name of 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile (CID 141349029) is 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile?
The canonical SMILES for 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile is N#Cc1ccc2ccn(-c3ccc(Oc4ccc(-n5ccc6ccc(C#N)cc65)c(C(F)(F)F)c4)cc3)c2c1.
What is the InChIKey of 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile?
The InChIKey is BYTBYJJKHDGNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F3N4O/c32-31(33,34)27-17-26(9-10-28(27)38-14-12-23-4-2-21(19-36)16-30(23)38)39-25-7-5-24(6-8-25)37-13-11-22-3-1-20(18-35)15-29(22)37/h1-17H.
What are the key properties of 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile?
1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile has a molecular weight of 518.50 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-cyanoindol-1-yl)-3-(trifluoromethyl)phenoxy]phenyl]indole-6-carbonitrile is sourced from PubChem (CID 141349029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).