7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

C19H18F3N — CID 71231250

IUPAC7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc2c(c1)C1CCCC1N2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N/c1-12-5-10-18-16(11-12)15-3-2-4-17(15)23(18)14-8-6-13(7-9-14)19(20,21)22/h5-11,15,17H,2-4H2,1H3
InChIKeyRXOVKKOJECVCCO-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.80
Rot. Bonds1

About 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 71231250) has the molecular formula C19H18F3N and a molecular weight of 317.35 g/mol. Its IUPAC name is 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
PubChem CID71231250
Molecular FormulaC19H18F3N
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc2c(c1)C1CCCC1N2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N/c1-12-5-10-18-16(11-12)15-3-2-4-17(15)23(18)14-8-6-13(7-9-14)19(20,21)22/h5-11,15,17H,2-4H2,1H3
InChIKeyRXOVKKOJECVCCO-UHFFFAOYSA-N
XLogP5.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The IUPAC name of 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 71231250) is 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.
What is the SMILES notation for 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The canonical SMILES for 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is Cc1ccc2c(c1)C1CCCC1N2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The InChIKey is RXOVKKOJECVCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N/c1-12-5-10-18-16(11-12)15-3-2-4-17(15)23(18)14-8-6-13(7-9-14)19(20,21)22/h5-11,15,17H,2-4H2,1H3.
What are the key properties of 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 317.35 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 71231250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).