2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid

C19H16ClNO4 — CID 18453755

IUPAC2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
SMILESCc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)c(Cl)cc32)cc1
InChIInChI=1S/C19H16ClNO4/c1-10-3-5-12(6-4-10)19(25)21-11(2)13(8-18(23)24)14-7-17(22)15(20)9-16(14)21/h3-7,9,22H,8H2,1-2H3,(H,23,24)
InChIKeyZNSQJRWRMXMDMB-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.93
Rot. Bonds3

About 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid

2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid (PubChem CID 18453755) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
PubChem CID18453755
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
SMILESCc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)c(Cl)cc32)cc1
InChIInChI=1S/C19H16ClNO4/c1-10-3-5-12(6-4-10)19(25)21-11(2)13(8-18(23)24)14-7-17(22)15(20)9-16(14)21/h3-7,9,22H,8H2,1-2H3,(H,23,24)
InChIKeyZNSQJRWRMXMDMB-UHFFFAOYSA-N
XLogP3.93
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
CID 18453717
2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453555
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
ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91121538
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
CID 11224105
butan-2-yl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91195699
2-[6-chloro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69487727
[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
CID 91121279
2-[6-chloro-1-(cyclopentanecarbonyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67244274
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid (CID 18453755) is 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid is Cc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)c(Cl)cc32)cc1.
What is the InChIKey of 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid?
The InChIKey is ZNSQJRWRMXMDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-10-3-5-12(6-4-10)19(25)21-11(2)13(8-18(23)24)14-7-17(22)15(20)9-16(14)21/h3-7,9,22H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid?
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid has a molecular weight of 357.79 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid is sourced from PubChem (CID 18453755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).