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

C36H31F3N2O6 — CID 162172006

IUPACmethyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c3c(c12)C(=O)CCC3.COC(=O)c1cccc2c1c1c(n2Cc2ccccc2C(F)(F)F)CCCC1=O
InChIInChI=1S/C22H18F3NO3.C14H13NO3/c1-29-21(28)14-7-4-9-16-19(14)20-17(10-5-11-18(20)27)26(16)12-13-6-2-3-8-15(13)22(23,24)25;1-18-14(17)8-4-2-5-9-12(8)13-10(15-9)6-3-7-11(13)16/h2-4,6-9H,5,10-12H2,1H3;2,4-5,15H,3,6-7H2,1H3
InChIKeyZNXNBDAJJPCHPN-UHFFFAOYSA-N
MW644.65 g/mol
LogP7.49
Rot. Bonds4

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

methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate (PubChem CID 162172006) has the molecular formula C36H31F3N2O6 and a molecular weight of 644.65 g/mol. Its IUPAC name is methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
PubChem CID162172006
Molecular FormulaC36H31F3N2O6
Molecular Weight644.65 g/mol
Exact Mass644.21
IUPAC Namemethyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c3c(c12)C(=O)CCC3.COC(=O)c1cccc2c1c1c(n2Cc2ccccc2C(F)(F)F)CCCC1=O
InChIInChI=1S/C22H18F3NO3.C14H13NO3/c1-29-21(28)14-7-4-9-16-19(14)20-17(10-5-11-18(20)27)26(16)12-13-6-2-3-8-15(13)22(23,24)25;1-18-14(17)8-4-2-5-9-12(8)13-10(15-9)6-3-7-11(13)16/h2-4,6-9H,5,10-12H2,1H3;2,4-5,15H,3,6-7H2,1H3
InChIKeyZNXNBDAJJPCHPN-UHFFFAOYSA-N
XLogP7.49
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate with MolForge

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Related Compounds

methyl 6-fluoro-2-(4-(((methoxycarbonyl)(methyl)amino)methyl)phenyl)-1H-indole-4-carboxylate
CID 69031275
(R)-methyl 9-fluoro-11b-methyl-6-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-7-carboxylate
CID 89669848
ethyl 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylate
CID 25173067
methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
CID 164674736
methyl 4-oxo-2,3,4,9-tetrahydro-1H-carbazole-5-carboxylate
CID 11368514
Methyl 8-benzyl-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate
CID 17784661
methyl 2-(dimethylcarbamoyl)-3-(3-fluoro-4-methylbenzoyl)-1H-indole-4-carboxylate
CID 17877222
4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole
CID 18993213
Methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
CID 19068468
methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22738287
Methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate
CID 22738299
methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22738371

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The IUPAC name of methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate (CID 162172006) is methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate.
What is the SMILES notation for methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The canonical SMILES for methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate is COC(=O)c1cccc2[nH]c3c(c12)C(=O)CCC3.COC(=O)c1cccc2c1c1c(n2Cc2ccccc2C(F)(F)F)CCCC1=O.
What is the InChIKey of methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The InChIKey is ZNXNBDAJJPCHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3.C14H13NO3/c1-29-21(28)14-7-4-9-16-19(14)20-17(10-5-11-18(20)27)26(16)12-13-6-2-3-8-15(13)22(23,24)25;1-18-14(17)8-4-2-5-9-12(8)13-10(15-9)6-3-7-11(13)16/h2-4,6-9H,5,10-12H2,1H3;2,4-5,15H,3,6-7H2,1H3.
What are the key properties of methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate has a molecular weight of 644.65 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-6,7,8,9-tetrahydrocarbazole-4-carboxylate;methyl 5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate is sourced from PubChem (CID 162172006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).