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

C18H13BrClNO4 — CID 18453555

IUPAC2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrClNO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,22H,7H2,1H3,(H,23,24)
InChIKeyGPPDBRIDTXNATQ-UHFFFAOYSA-N
MW422.66 g/mol
LogP4.39
Rot. Bonds3

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

2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453555) has the molecular formula C18H13BrClNO4 and a molecular weight of 422.66 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453555
Molecular FormulaC18H13BrClNO4
Molecular Weight422.66 g/mol
Exact Mass420.97
IUPAC Name2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrClNO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,22H,7H2,1H3,(H,23,24)
InChIKeyGPPDBRIDTXNATQ-UHFFFAOYSA-N
XLogP4.39
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
CID 18453755
2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
CID 18453717
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
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
CID 11224105
2-[6-chloro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69487727
ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91121538
[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
butan-2-yl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91195699
2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 18453768
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453555) is 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is GPPDBRIDTXNATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,22H,7H2,1H3,(H,23,24).
What are the key properties of 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 422.66 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).