methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate

C27H25F5N2O6 — CID 91471784

IUPACmethyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)[nH]c2cc(C(F)(F)Cc3[nH]c4ccc(O)c(C(F)(F)F)c4c3CC(=O)OC)c(OC)cc12
InChIInChI=1S/C27H25F5N2O6/c1-12-13(8-22(36)39-3)14-7-21(38-2)16(10-18(14)33-12)26(28,29)11-19-15(9-23(37)40-4)24-17(34-19)5-6-20(35)25(24)27(30,31)32/h5-7,10,33-35H,8-9,11H2,1-4H3
InChIKeyQSKFKTOTLWKCLL-UHFFFAOYSA-N
MW568.50 g/mol
LogP5.46
Rot. Bonds8

About methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate

methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate (PubChem CID 91471784) has the molecular formula C27H25F5N2O6 and a molecular weight of 568.50 g/mol. Its IUPAC name is methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate
PubChem CID91471784
Molecular FormulaC27H25F5N2O6
Molecular Weight568.50 g/mol
Exact Mass568.16
IUPAC Namemethyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)[nH]c2cc(C(F)(F)Cc3[nH]c4ccc(O)c(C(F)(F)F)c4c3CC(=O)OC)c(OC)cc12
InChIInChI=1S/C27H25F5N2O6/c1-12-13(8-22(36)39-3)14-7-21(38-2)16(10-18(14)33-12)26(28,29)11-19-15(9-23(37)40-4)24-17(34-19)5-6-20(35)25(24)27(30,31)32/h5-7,10,33-35H,8-9,11H2,1-4H3
InChIKeyQSKFKTOTLWKCLL-UHFFFAOYSA-N
XLogP5.46
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate with MolForge

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Related Compounds

Etrasimod
CID 44623998
5-Methoxy-2-methylindole-3-acetic acid
CID 76151
3-Substituted indolin-2-one 16g
CID 5329151
3-Substituted indolin-2-one 16h
CID 5329152
3-Substituted indolin-2-one 16i
CID 5329153
Indolin-2-one deriv. 9g
CID 5329169
Indolin-2-one deriv. 9h
CID 5329170
2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44602504
2-(7-(4-Cyclohexyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44623997
CID 44624067
CID 44624067
2-(7-(4-Isobutyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44624071
2-[7-[[4-Propyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 44624142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate (CID 91471784) is methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate is COC(=O)Cc1c(C)[nH]c2cc(C(F)(F)Cc3[nH]c4ccc(O)c(C(F)(F)F)c4c3CC(=O)OC)c(OC)cc12.
What is the InChIKey of methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate?
The InChIKey is QSKFKTOTLWKCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N2O6/c1-12-13(8-22(36)39-3)14-7-21(38-2)16(10-18(14)33-12)26(28,29)11-19-15(9-23(37)40-4)24-17(34-19)5-6-20(35)25(24)27(30,31)32/h5-7,10,33-35H,8-9,11H2,1-4H3.
What are the key properties of methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate?
methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate has a molecular weight of 568.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate is sourced from PubChem (CID 91471784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).