4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole

C20H22FN — CID 71078993

IUPAC4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole
SMILESCC1=CC2=NC(C(C)C)=CC2C(Cc2ccc(CF)cc2)=C1
InChIInChI=1S/C20H22FN/c1-13(2)19-11-18-17(8-14(3)9-20(18)22-19)10-15-4-6-16(12-21)7-5-15/h4-9,11,13,18H,10,12H2,1-3H3
InChIKeyDGHINBXYWNWYQE-UHFFFAOYSA-N
MW295.40 g/mol
LogP5.20
Rot. Bonds4

About 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole

4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole (PubChem CID 71078993) has the molecular formula C20H22FN and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole.

Molecular Properties

Compound Name4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole
PubChem CID71078993
Molecular FormulaC20H22FN
Molecular Weight295.40 g/mol
Exact Mass295.17
IUPAC Name4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole
SMILESCC1=CC2=NC(C(C)C)=CC2C(Cc2ccc(CF)cc2)=C1
InChIInChI=1S/C20H22FN/c1-13(2)19-11-18-17(8-14(3)9-20(18)22-19)10-15-4-6-16(12-21)7-5-15/h4-9,11,13,18H,10,12H2,1-3H3
InChIKeyDGHINBXYWNWYQE-UHFFFAOYSA-N
XLogP5.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole?
The IUPAC name of 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole (CID 71078993) is 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole.
What is the SMILES notation for 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole?
The canonical SMILES for 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole is CC1=CC2=NC(C(C)C)=CC2C(Cc2ccc(CF)cc2)=C1.
What is the InChIKey of 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole?
The InChIKey is DGHINBXYWNWYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN/c1-13(2)19-11-18-17(8-14(3)9-20(18)22-19)10-15-4-6-16(12-21)7-5-15/h4-9,11,13,18H,10,12H2,1-3H3.
What are the key properties of 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole?
4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole has a molecular weight of 295.40 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole is sourced from PubChem (CID 71078993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).