[1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol

C23H18BrF3N2O3 — CID 118967085

IUPAC[1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCOc1ccc(-c2c(CO)n(Cc3cccc(Br)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C23H18BrF3N2O3/c1-31-21-8-5-15(11-28-21)22-18-10-17(32-23(25,26)27)6-7-19(18)29(20(22)13-30)12-14-3-2-4-16(24)9-14/h2-11,30H,12-13H2,1H3
InChIKeyZMPNAJKLKMXYNN-UHFFFAOYSA-N
MW507.31 g/mol
LogP5.91
Rot. Bonds6

About [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol

[1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol (PubChem CID 118967085) has the molecular formula C23H18BrF3N2O3 and a molecular weight of 507.31 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol
PubChem CID118967085
Molecular FormulaC23H18BrF3N2O3
Molecular Weight507.31 g/mol
Exact Mass506.05
IUPAC Name[1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCOc1ccc(-c2c(CO)n(Cc3cccc(Br)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C23H18BrF3N2O3/c1-31-21-8-5-15(11-28-21)22-18-10-17(32-23(25,26)27)6-7-19(18)29(20(22)13-30)12-14-3-2-4-16(24)9-14/h2-11,30H,12-13H2,1H3
InChIKeyZMPNAJKLKMXYNN-UHFFFAOYSA-N
XLogP5.91
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.31
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The IUPAC name of [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol (CID 118967085) is [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol.
What is the SMILES notation for [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The canonical SMILES for [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol is COc1ccc(-c2c(CO)n(Cc3cccc(Br)c3)c3ccc(OC(F)(F)F)cc23)cn1.
What is the InChIKey of [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The InChIKey is ZMPNAJKLKMXYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N2O3/c1-31-21-8-5-15(11-28-21)22-18-10-17(32-23(25,26)27)6-7-19(18)29(20(22)13-30)12-14-3-2-4-16(24)9-14/h2-11,30H,12-13H2,1H3.
What are the key properties of [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol?
[1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol has a molecular weight of 507.31 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol is sourced from PubChem (CID 118967085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).