6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde

C59H65Cl3F9N3O6 — CID 161173793

IUPAC6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde
SMILESC.C.C.C.C.C.Cc1[nH]c2cc(Cl)ccc2c1Cc1cccc(OC(F)(F)F)c1.Cc1c(Cc2cccc(OC(F)(F)F)c2)c2ccc(Cl)cc2n1CC(=O)O.Cc1cc2ccc(Cl)cc2[nH]1.O=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H15ClF3NO3.C17H13ClF3NO.C9H8ClN.C8H5F3O2.6CH4/c1-11-16(8-12-3-2-4-14(7-12)27-19(21,22)23)15-6-5-13(20)9-17(15)24(11)10-18(25)26;1-10-15(14-6-5-12(18)9-16(14)22-10)8-11-3-2-4-13(7-11)23-17(19,20)21;1-6-4-7-2-3-8(10)5-9(7)11-6;9-8(10,11)13-7-3-1-2-6(4-7)5-12;;;;;;/h2-7,9H,8,10H2,1H3,(H,25,26);2-7,9,22H,8H2,1H3;2-5,11H,1H3;1-5H;6*1H4
InChIKeyURNNKVYCQUMAFZ-UHFFFAOYSA-N
MW1189.52 g/mol
LogP20.14
Rot. Bonds10

About 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde

6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde (PubChem CID 161173793) has the molecular formula C59H65Cl3F9N3O6 and a molecular weight of 1189.52 g/mol. Its IUPAC name is 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde
PubChem CID161173793
Molecular FormulaC59H65Cl3F9N3O6
Molecular Weight1189.52 g/mol
Exact Mass1187.38
IUPAC Name6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde
SMILESC.C.C.C.C.C.Cc1[nH]c2cc(Cl)ccc2c1Cc1cccc(OC(F)(F)F)c1.Cc1c(Cc2cccc(OC(F)(F)F)c2)c2ccc(Cl)cc2n1CC(=O)O.Cc1cc2ccc(Cl)cc2[nH]1.O=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H15ClF3NO3.C17H13ClF3NO.C9H8ClN.C8H5F3O2.6CH4/c1-11-16(8-12-3-2-4-14(7-12)27-19(21,22)23)15-6-5-13(20)9-17(15)24(11)10-18(25)26;1-10-15(14-6-5-12(18)9-16(14)22-10)8-11-3-2-4-13(7-11)23-17(19,20)21;1-6-4-7-2-3-8(10)5-9(7)11-6;9-8(10,11)13-7-3-1-2-6(4-7)5-12;;;;;;/h2-7,9H,8,10H2,1H3,(H,25,26);2-7,9,22H,8H2,1H3;2-5,11H,1H3;1-5H;6*1H4
InChIKeyURNNKVYCQUMAFZ-UHFFFAOYSA-N
XLogP20.14
TPSA118.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.52
LogP ≤ 520.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde (CID 161173793) is 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde is C.C.C.C.C.C.Cc1[nH]c2cc(Cl)ccc2c1Cc1cccc(OC(F)(F)F)c1.Cc1c(Cc2cccc(OC(F)(F)F)c2)c2ccc(Cl)cc2n1CC(=O)O.Cc1cc2ccc(Cl)cc2[nH]1.O=Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde?
The InChIKey is URNNKVYCQUMAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO3.C17H13ClF3NO.C9H8ClN.C8H5F3O2.6CH4/c1-11-16(8-12-3-2-4-14(7-12)27-19(21,22)23)15-6-5-13(20)9-17(15)24(11)10-18(25)26;1-10-15(14-6-5-12(18)9-16(14)22-10)8-11-3-2-4-13(7-11)23-17(19,20)21;1-6-4-7-2-3-8(10)5-9(7)11-6;9-8(10,11)13-7-3-1-2-6(4-7)5-12;;;;;;/h2-7,9H,8,10H2,1H3,(H,25,26);2-7,9,22H,8H2,1H3;2-5,11H,1H3;1-5H;6*1H4.
What are the key properties of 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde?
6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde has a molecular weight of 1189.52 g/mol, XLogP of 20.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1H-indole;6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole;2-[6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]indol-1-yl]acetic acid;methane;3-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 161173793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).