1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole

C33H30F3NO3 — CID 134466900

IUPAC1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole
SMILESCOCn1c(-c2ccccc2)c(C(c2ccccc2)C(OCOc2ccccc2)C(F)(F)F)c2ccc(C)cc21
InChIInChI=1S/C33H30F3NO3/c1-23-18-19-27-28(20-23)37(21-38-2)31(25-14-8-4-9-15-25)30(27)29(24-12-6-3-7-13-24)32(33(34,35)36)40-22-39-26-16-10-5-11-17-26/h3-20,29,32H,21-22H2,1-2H3
InChIKeyDSOOOVNGNZGONW-UHFFFAOYSA-N
MW545.60 g/mol
LogP8.34
Rot. Bonds10

About 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole

1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole (PubChem CID 134466900) has the molecular formula C33H30F3NO3 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole.

Molecular Properties

Compound Name1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole
PubChem CID134466900
Molecular FormulaC33H30F3NO3
Molecular Weight545.60 g/mol
Exact Mass545.22
IUPAC Name1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole
SMILESCOCn1c(-c2ccccc2)c(C(c2ccccc2)C(OCOc2ccccc2)C(F)(F)F)c2ccc(C)cc21
InChIInChI=1S/C33H30F3NO3/c1-23-18-19-27-28(20-23)37(21-38-2)31(25-14-8-4-9-15-25)30(27)29(24-12-6-3-7-13-24)32(33(34,35)36)40-22-39-26-16-10-5-11-17-26/h3-20,29,32H,21-22H2,1-2H3
InChIKeyDSOOOVNGNZGONW-UHFFFAOYSA-N
XLogP8.34
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole?
The IUPAC name of 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole (CID 134466900) is 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole.
What is the SMILES notation for 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole?
The canonical SMILES for 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole is COCn1c(-c2ccccc2)c(C(c2ccccc2)C(OCOc2ccccc2)C(F)(F)F)c2ccc(C)cc21.
What is the InChIKey of 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole?
The InChIKey is DSOOOVNGNZGONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3NO3/c1-23-18-19-27-28(20-23)37(21-38-2)31(25-14-8-4-9-15-25)30(27)29(24-12-6-3-7-13-24)32(33(34,35)36)40-22-39-26-16-10-5-11-17-26/h3-20,29,32H,21-22H2,1-2H3.
What are the key properties of 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole?
1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole has a molecular weight of 545.60 g/mol, XLogP of 8.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole is sourced from PubChem (CID 134466900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).