methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate

C28H22F3NO3 — CID 142637479

IUPACmethyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c1c(n2Cc2ccccc2)CC(c2ccccc2C(F)(F)F)CC1=O
InChIInChI=1S/C28H22F3NO3/c1-35-27(34)20-11-7-13-22-25(20)26-23(32(22)16-17-8-3-2-4-9-17)14-18(15-24(26)33)19-10-5-6-12-21(19)28(29,30)31/h2-13,18H,14-16H2,1H3
InChIKeyLICVZWZMKHGGIN-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.41
Rot. Bonds4

About methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate

methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate (PubChem CID 142637479) has the molecular formula C28H22F3NO3 and a molecular weight of 477.48 g/mol. Its IUPAC name is methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate
PubChem CID142637479
Molecular FormulaC28H22F3NO3
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Namemethyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c1c(n2Cc2ccccc2)CC(c2ccccc2C(F)(F)F)CC1=O
InChIInChI=1S/C28H22F3NO3/c1-35-27(34)20-11-7-13-22-25(20)26-23(32(22)16-17-8-3-2-4-9-17)14-18(15-24(26)33)19-10-5-6-12-21(19)28(29,30)31/h2-13,18H,14-16H2,1H3
InChIKeyLICVZWZMKHGGIN-UHFFFAOYSA-N
XLogP6.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The IUPAC name of methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate (CID 142637479) is methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate.
What is the SMILES notation for methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The canonical SMILES for methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate is COC(=O)c1cccc2c1c1c(n2Cc2ccccc2)CC(c2ccccc2C(F)(F)F)CC1=O.
What is the InChIKey of methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The InChIKey is LICVZWZMKHGGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO3/c1-35-27(34)20-11-7-13-22-25(20)26-23(32(22)16-17-8-3-2-4-9-17)14-18(15-24(26)33)19-10-5-6-12-21(19)28(29,30)31/h2-13,18H,14-16H2,1H3.
What are the key properties of methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate has a molecular weight of 477.48 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate is sourced from PubChem (CID 142637479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).