3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene

C27H26F3NO2 — CID 142136340

IUPAC3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene
SMILESCC1=C/CC/C=C/C(C(F)(F)F)=C\1.COc1ccc(-c2c(C=O)n(C)c3ccccc23)cc1
InChIInChI=1S/C17H15NO2.C10H11F3/c1-18-15-6-4-3-5-14(15)17(16(18)11-19)12-7-9-13(20-2)10-8-12;1-8-5-3-2-4-6-9(7-8)10(11,12)13/h3-11H,1-2H3;4-7H,2-3H2,1H3/b;6-4-,8-5-,9-7+
InChIKeyBBCNVZWREYQQCV-WILZJMRDSA-N
MW453.50 g/mol
LogP7.44
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene

3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene (PubChem CID 142136340) has the molecular formula C27H26F3NO2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene
PubChem CID142136340
Molecular FormulaC27H26F3NO2
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene
SMILESCC1=C/CC/C=C/C(C(F)(F)F)=C\1.COc1ccc(-c2c(C=O)n(C)c3ccccc23)cc1
InChIInChI=1S/C17H15NO2.C10H11F3/c1-18-15-6-4-3-5-14(15)17(16(18)11-19)12-7-9-13(20-2)10-8-12;1-8-5-3-2-4-6-9(7-8)10(11,12)13/h3-11H,1-2H3;4-7H,2-3H2,1H3/b;6-4-,8-5-,9-7+
InChIKeyBBCNVZWREYQQCV-WILZJMRDSA-N
XLogP7.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene?
The IUPAC name of 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene (CID 142136340) is 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene?
The canonical SMILES for 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene is CC1=C/CC/C=C/C(C(F)(F)F)=C\1.COc1ccc(-c2c(C=O)n(C)c3ccccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene?
The InChIKey is BBCNVZWREYQQCV-WILZJMRDSA-N. The full InChI is InChI=1S/C17H15NO2.C10H11F3/c1-18-15-6-4-3-5-14(15)17(16(18)11-19)12-7-9-13(20-2)10-8-12;1-8-5-3-2-4-6-9(7-8)10(11,12)13/h3-11H,1-2H3;4-7H,2-3H2,1H3/b;6-4-,8-5-,9-7+.
What are the key properties of 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene?
3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene has a molecular weight of 453.50 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-methylindole-2-carbaldehyde;(1Z,3E,5Z)-2-methyl-4-(trifluoromethyl)cycloocta-1,3,5-triene is sourced from PubChem (CID 142136340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).