2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid

C18H14ClF2NO4S — CID 18453679

IUPAC2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3csc(C(F)F)c3)c2cc1Cl
InChIInChI=1S/C18H14ClF2NO4S/c1-8-10(5-16(23)24)11-4-14(26-2)12(19)6-13(11)22(8)18(25)9-3-15(17(20)21)27-7-9/h3-4,6-7,17H,5H2,1-2H3,(H,23,24)
InChIKeyFMHGHJKUPKBOPG-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.93
Rot. Bonds5

About 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid

2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453679) has the molecular formula C18H14ClF2NO4S and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID18453679
Molecular FormulaC18H14ClF2NO4S
Molecular Weight413.83 g/mol
Exact Mass413.03
IUPAC Name2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3csc(C(F)F)c3)c2cc1Cl
InChIInChI=1S/C18H14ClF2NO4S/c1-8-10(5-16(23)24)11-4-14(26-2)12(19)6-13(11)22(8)18(25)9-3-15(17(20)21)27-7-9/h3-4,6-7,17H,5H2,1-2H3,(H,23,24)
InChIKeyFMHGHJKUPKBOPG-UHFFFAOYSA-N
XLogP4.93
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-1-(5-fluorothiophene-3-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453737
2-[6-chloro-5-methoxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 11554156
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453578
2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 18453768
methyl 2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91081498
2-[6-chloro-1-[4-(difluoromethyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453585
2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485542
2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67243879
2-[[2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485462
2-[4-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 67244336
2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-N-ethylacetamide
CID 69488215
2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453572

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 18453679) is 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3csc(C(F)F)c3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is FMHGHJKUPKBOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NO4S/c1-8-10(5-16(23)24)11-4-14(26-2)12(19)6-13(11)22(8)18(25)9-3-15(17(20)21)27-7-9/h3-4,6-7,17H,5H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 413.83 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).