2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

C19H14ClF2NO5 — CID 18453577

IUPAC2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14ClF2NO5/c1-9-12(7-17(25)26)13-6-16(24)14(20)8-15(13)23(9)18(27)10-2-4-11(5-3-10)28-19(21)22/h2-6,8,19,24H,7H2,1H3,(H,25,26)
InChIKeyZCLSEMGCUADEID-UHFFFAOYSA-N
MW409.77 g/mol
LogP4.23
Rot. Bonds5

About 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453577) has the molecular formula C19H14ClF2NO5 and a molecular weight of 409.77 g/mol. Its IUPAC name is 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453577
Molecular FormulaC19H14ClF2NO5
Molecular Weight409.77 g/mol
Exact Mass409.05
IUPAC Name2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14ClF2NO5/c1-9-12(7-17(25)26)13-6-16(24)14(20)8-15(13)23(9)18(27)10-2-4-11(5-3-10)28-19(21)22/h2-6,8,19,24H,7H2,1H3,(H,25,26)
InChIKeyZCLSEMGCUADEID-UHFFFAOYSA-N
XLogP4.23
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Indomethacin
CID 3715
Acemetacin
CID 1981
Oxametacin
CID 33675
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
Indomethacin farnesil
CID 5282183
Indomethacin Sodium
CID 23675763
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
1-(4-Chlorobenzoyl)-5-hydroxy-2-methyl-1H-indole-3-acetic acid
CID 159665
1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 4059895
1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid
CID 4711697
Indomethacin analog 1
CID 11394647

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453577) is 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is ZCLSEMGCUADEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO5/c1-9-12(7-17(25)26)13-6-16(24)14(20)8-15(13)23(9)18(27)10-2-4-11(5-3-10)28-19(21)22/h2-6,8,19,24H,7H2,1H3,(H,25,26).
What are the key properties of 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 409.77 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).