methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate

C18H13BrF3NO2 — CID 171842263

IUPACmethyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ccc3cc(C(F)(F)F)cc(Br)c32)c1
InChIInChI=1S/C18H13BrF3NO2/c1-25-17(24)13-4-2-3-11(7-13)10-23-6-5-12-8-14(18(20,21)22)9-15(19)16(12)23/h2-9H,10H2,1H3
InChIKeyWLCVRDMKMPJZJC-UHFFFAOYSA-N
MW412.21 g/mol
LogP5.26
Rot. Bonds3

About methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate

methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate (PubChem CID 171842263) has the molecular formula C18H13BrF3NO2 and a molecular weight of 412.21 g/mol. Its IUPAC name is methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
PubChem CID171842263
Molecular FormulaC18H13BrF3NO2
Molecular Weight412.21 g/mol
Exact Mass411.01
IUPAC Namemethyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ccc3cc(C(F)(F)F)cc(Br)c32)c1
InChIInChI=1S/C18H13BrF3NO2/c1-25-17(24)13-4-2-3-11(7-13)10-23-6-5-12-8-14(18(20,21)22)9-15(19)16(12)23/h2-9H,10H2,1H3
InChIKeyWLCVRDMKMPJZJC-UHFFFAOYSA-N
XLogP5.26
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.21
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate with MolForge

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Related Compounds

ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
CID 143564486
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842270
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
methyl 3-[[6-(1-benzoylindol-6-yl)indol-1-yl]methyl]benzoate
CID 56851741
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129068578
methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 166067492
methyl 3-[(4,6-dimethoxyindol-1-yl)methyl]benzoate
CID 110831380
methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate
CID 10767493
methyl 1-[[3-(methanesulfonamido)phenyl]methyl]indole-6-carboxylate
CID 69453700
methyl 3-[[6-[1-(3-methoxybenzoyl)indol-6-yl]indol-1-yl]methyl]benzoate
CID 56851756

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate (CID 171842263) is methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2ccc3cc(C(F)(F)F)cc(Br)c32)c1.
What is the InChIKey of methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate?
The InChIKey is WLCVRDMKMPJZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3NO2/c1-25-17(24)13-4-2-3-11(7-13)10-23-6-5-12-8-14(18(20,21)22)9-15(19)16(12)23/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate?
methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate has a molecular weight of 412.21 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate is sourced from PubChem (CID 171842263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).