1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole

C28H34F3N — CID 134345660

IUPAC1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
SMILESCC1=CC=C(C(CC(C)C)N2C=CC3CC(C4=CC=C(C(F)(F)F)CC4C)=CC=C32)CC1
InChIInChI=1S/C28H34F3N/c1-18(2)15-27(21-7-5-19(3)6-8-21)32-14-13-23-17-22(9-12-26(23)32)25-11-10-24(16-20(25)4)28(29,30)31/h5,7,9-14,18,20,23,27H,6,8,15-17H2,1-4H3
InChIKeyNUDHUPRFFJBQPE-UHFFFAOYSA-N
MW441.58 g/mol
LogP8.18
Rot. Bonds5

About 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole

1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole (PubChem CID 134345660) has the molecular formula C28H34F3N and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole.

Molecular Properties

Compound Name1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
PubChem CID134345660
Molecular FormulaC28H34F3N
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
SMILESCC1=CC=C(C(CC(C)C)N2C=CC3CC(C4=CC=C(C(F)(F)F)CC4C)=CC=C32)CC1
InChIInChI=1S/C28H34F3N/c1-18(2)15-27(21-7-5-19(3)6-8-21)32-14-13-23-17-22(9-12-26(23)32)25-11-10-24(16-20(25)4)28(29,30)31/h5,7,9-14,18,20,23,27H,6,8,15-17H2,1-4H3
InChIKeyNUDHUPRFFJBQPE-UHFFFAOYSA-N
XLogP8.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole?
The IUPAC name of 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole (CID 134345660) is 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole.
What is the SMILES notation for 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole?
The canonical SMILES for 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole is CC1=CC=C(C(CC(C)C)N2C=CC3CC(C4=CC=C(C(F)(F)F)CC4C)=CC=C32)CC1.
What is the InChIKey of 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole?
The InChIKey is NUDHUPRFFJBQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N/c1-18(2)15-27(21-7-5-19(3)6-8-21)32-14-13-23-17-22(9-12-26(23)32)25-11-10-24(16-20(25)4)28(29,30)31/h5,7,9-14,18,20,23,27H,6,8,15-17H2,1-4H3.
What are the key properties of 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole?
1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole has a molecular weight of 441.58 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole is sourced from PubChem (CID 134345660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).