acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole

C20H19ClF3NO3 — CID 67244607

IUPACacetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
SMILESCC(=O)O.Cc1c(C)n(Cc2cccc(OC(F)(F)F)c2)c2cc(Cl)ccc12
InChIInChI=1S/C18H15ClF3NO.C2H4O2/c1-11-12(2)23(17-9-14(19)6-7-16(11)17)10-13-4-3-5-15(8-13)24-18(20,21)22;1-2(3)4/h3-9H,10H2,1-2H3;1H3,(H,3,4)
InChIKeyTUKDFDLMCBPCCP-UHFFFAOYSA-N
MW413.82 g/mol
LogP5.95
Rot. Bonds3

About acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole

acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole (PubChem CID 67244607) has the molecular formula C20H19ClF3NO3 and a molecular weight of 413.82 g/mol. Its IUPAC name is acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole.

Molecular Properties

Compound Nameacetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
PubChem CID67244607
Molecular FormulaC20H19ClF3NO3
Molecular Weight413.82 g/mol
Exact Mass413.10
IUPAC Nameacetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
SMILESCC(=O)O.Cc1c(C)n(Cc2cccc(OC(F)(F)F)c2)c2cc(Cl)ccc12
InChIInChI=1S/C18H15ClF3NO.C2H4O2/c1-11-12(2)23(17-9-14(19)6-7-16(11)17)10-13-4-3-5-15(8-13)24-18(20,21)22;1-2(3)4/h3-9H,10H2,1-2H3;1H3,(H,3,4)
InChIKeyTUKDFDLMCBPCCP-UHFFFAOYSA-N
XLogP5.95
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
CID 58818285
2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid
CID 87323193
sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate
CID 162326192
sodium;(2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid;ethyl (2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoate;hydroxide
CID 159428523
2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10436465
sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
CID 162310873
2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid
CID 54330061
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
2-[2-chloro-5-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438771
6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 58957271
(2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818342

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole?
The IUPAC name of acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole (CID 67244607) is acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole.
What is the SMILES notation for acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole?
The canonical SMILES for acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole is CC(=O)O.Cc1c(C)n(Cc2cccc(OC(F)(F)F)c2)c2cc(Cl)ccc12.
What is the InChIKey of acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole?
The InChIKey is TUKDFDLMCBPCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO.C2H4O2/c1-11-12(2)23(17-9-14(19)6-7-16(11)17)10-13-4-3-5-15(8-13)24-18(20,21)22;1-2(3)4/h3-9H,10H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole?
acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole has a molecular weight of 413.82 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole is sourced from PubChem (CID 67244607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).