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

C17H12ClF2NO5S — CID 18453654

IUPAC2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(OC(F)F)s1
InChIInChI=1S/C17H12ClF2NO5S/c1-7-8(5-14(23)24)9-4-12(22)10(18)6-11(9)21(7)16(25)13-2-3-15(27-13)26-17(19)20/h2-4,6,17,22H,5H2,1H3,(H,23,24)
InChIKeySXLPGVHTARWGSO-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.29
Rot. Bonds5

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

2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453654) has the molecular formula C17H12ClF2NO5S and a molecular weight of 415.80 g/mol. Its IUPAC name is 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453654
Molecular FormulaC17H12ClF2NO5S
Molecular Weight415.80 g/mol
Exact Mass415.01
IUPAC Name2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(OC(F)F)s1
InChIInChI=1S/C17H12ClF2NO5S/c1-7-8(5-14(23)24)9-4-12(22)10(18)6-11(9)21(7)16(25)13-2-3-15(27-13)26-17(19)20/h2-4,6,17,22H,5H2,1H3,(H,23,24)
InChIKeySXLPGVHTARWGSO-UHFFFAOYSA-N
XLogP4.29
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453654) is 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(OC(F)F)s1.
What is the InChIKey of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is SXLPGVHTARWGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NO5S/c1-7-8(5-14(23)24)9-4-12(22)10(18)6-11(9)21(7)16(25)13-2-3-15(27-13)26-17(19)20/h2-4,6,17,22H,5H2,1H3,(H,23,24).
What are the key properties of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 415.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-2-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).