ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate

C29H29F3N2O3 — CID 143564486

IUPACethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
SMILESCC.COC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(Cc4cccc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C27H23F3N2O3.C2H6/c1-17(19-9-11-21(12-10-19)26(34)35-2)31-25(33)23-8-4-6-20-13-14-32(24(20)23)16-18-5-3-7-22(15-18)27(28,29)30;1-2/h3-15,17H,16H2,1-2H3,(H,31,33);1-2H3/t17-;/m0./s1
InChIKeyQCKZHYKWRFBPKF-LMOVPXPDSA-N
MW510.56 g/mol
LogP7.01
Rot. Bonds6

About ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate

ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 143564486) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
PubChem CID143564486
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Nameethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
SMILESCC.COC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(Cc4cccc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C27H23F3N2O3.C2H6/c1-17(19-9-11-21(12-10-19)26(34)35-2)31-25(33)23-8-4-6-20-13-14-32(24(20)23)16-18-5-3-7-22(15-18)27(28,29)30;1-2/h3-15,17H,16H2,1-2H3,(H,31,33);1-2H3/t17-;/m0./s1
InChIKeyQCKZHYKWRFBPKF-LMOVPXPDSA-N
XLogP7.01
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 155391075
methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate
CID 58306561
methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate
CID 58306854
N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide
CID 88980181
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306765
methyl 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047528
4-[1-[[1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903595
4-[(1S)-1-[[5-(3-methylsulfonylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773182
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
CID 171842263
methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate
CID 58307098

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate (CID 143564486) is ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate is CC.COC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(Cc4cccc(C(F)(F)F)c4)c23)cc1.
What is the InChIKey of ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is QCKZHYKWRFBPKF-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H23F3N2O3.C2H6/c1-17(19-9-11-21(12-10-19)26(34)35-2)31-25(33)23-8-4-6-20-13-14-32(24(20)23)16-18-5-3-7-22(15-18)27(28,29)30;1-2/h3-15,17H,16H2,1-2H3,(H,31,33);1-2H3/t17-;/m0./s1.
What are the key properties of ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate?
ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 510.56 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 143564486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).