5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile

C30H27F3N2O3 — CID 162562878

IUPAC5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESC=CCc1cn(C2=CC=C(Oc3ccc(C(F)(F)F)c(C#N)c3)CC2)c2cccc([C@H]3COC(C)(C)O3)c12
InChIInChI=1S/C30H27F3N2O3/c1-4-6-19-17-35(26-8-5-7-24(28(19)26)27-18-36-29(2,3)38-27)21-9-11-22(12-10-21)37-23-13-14-25(30(31,32)33)20(15-23)16-34/h4-5,7-9,11,13-15,17,27H,1,6,10,12,18H2,2-3H3/t27-/m1/s1
InChIKeyMSYJUAXIJGIXNC-HHHXNRCGSA-N
MW520.55 g/mol
LogP7.68
Rot. Bonds6

About 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile

5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 162562878) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID162562878
Molecular FormulaC30H27F3N2O3
Molecular Weight520.55 g/mol
Exact Mass520.20
IUPAC Name5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESC=CCc1cn(C2=CC=C(Oc3ccc(C(F)(F)F)c(C#N)c3)CC2)c2cccc([C@H]3COC(C)(C)O3)c12
InChIInChI=1S/C30H27F3N2O3/c1-4-6-19-17-35(26-8-5-7-24(28(19)26)27-18-36-29(2,3)38-27)21-9-11-22(12-10-21)37-23-13-14-25(30(31,32)33)20(15-23)16-34/h4-5,7-9,11,13-15,17,27H,1,6,10,12,18H2,2-3H3/t27-/m1/s1
InChIKeyMSYJUAXIJGIXNC-HHHXNRCGSA-N
XLogP7.68
TPSA56.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 162562878) is 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile is C=CCc1cn(C2=CC=C(Oc3ccc(C(F)(F)F)c(C#N)c3)CC2)c2cccc([C@H]3COC(C)(C)O3)c12.
What is the InChIKey of 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is MSYJUAXIJGIXNC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c1-4-6-19-17-35(26-8-5-7-24(28(19)26)27-18-36-29(2,3)38-27)21-9-11-22(12-10-21)37-23-13-14-25(30(31,32)33)20(15-23)16-34/h4-5,7-9,11,13-15,17,27H,1,6,10,12,18H2,2-3H3/t27-/m1/s1.
What are the key properties of 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile?
5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 520.55 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]cyclohexa-1,3-dien-1-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162562878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).