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

C20H16ClF2NO5 — CID 18453578

IUPAC2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)F)cc3)c2cc1Cl
InChIInChI=1S/C20H16ClF2NO5/c1-10-13(8-18(25)26)14-7-17(28-2)15(21)9-16(14)24(10)19(27)11-3-5-12(6-4-11)29-20(22)23/h3-7,9,20H,8H2,1-2H3,(H,25,26)
InChIKeyQJLJOCZZMAZFGW-UHFFFAOYSA-N
MW423.80 g/mol
LogP4.53
Rot. Bonds6

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

2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453578) has the molecular formula C20H16ClF2NO5 and a molecular weight of 423.80 g/mol. Its IUPAC name is 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID18453578
Molecular FormulaC20H16ClF2NO5
Molecular Weight423.80 g/mol
Exact Mass423.07
IUPAC Name2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)F)cc3)c2cc1Cl
InChIInChI=1S/C20H16ClF2NO5/c1-10-13(8-18(25)26)14-7-17(28-2)15(21)9-16(14)24(10)19(27)11-3-5-12(6-4-11)29-20(22)23/h3-7,9,20H,8H2,1-2H3,(H,25,26)
InChIKeyQJLJOCZZMAZFGW-UHFFFAOYSA-N
XLogP4.53
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453679
2-[6-chloro-1-(5-fluorothiophene-3-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453737
2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485542
methyl 2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91081498
2-[[2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485462
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
CID 18453950
2-[6-chloro-5-methoxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 11554156
2-[1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 69485733
N-butan-2-yl-2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 69486050
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
CID 11224105
2-[6-chloro-1-[4-(difluoromethyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453585
2-[6-chloro-1-(4-ethoxybenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453600

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 18453578) is 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)F)cc3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is QJLJOCZZMAZFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO5/c1-10-13(8-18(25)26)14-7-17(28-2)15(21)9-16(14)24(10)19(27)11-3-5-12(6-4-11)29-20(22)23/h3-7,9,20H,8H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 423.80 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 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-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).