2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid

C18H14ClNO4 — CID 18453717

IUPAC2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccccc1
InChIInChI=1S/C18H14ClNO4/c1-10-12(8-17(22)23)13-7-16(21)14(19)9-15(13)20(10)18(24)11-5-3-2-4-6-11/h2-7,9,21H,8H2,1H3,(H,22,23)
InChIKeyYVGCOBPSFKNQJK-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.62
Rot. Bonds3

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

2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid (PubChem CID 18453717) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
PubChem CID18453717
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccccc1
InChIInChI=1S/C18H14ClNO4/c1-10-12(8-17(22)23)13-7-16(21)14(19)9-15(13)20(10)18(24)11-5-3-2-4-6-11/h2-7,9,21H,8H2,1H3,(H,22,23)
InChIKeyYVGCOBPSFKNQJK-UHFFFAOYSA-N
XLogP3.62
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.62
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-(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
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
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[6-chloro-1-(cyclopentanecarbonyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67244274
[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
CID 91121279
2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 18453768
butan-2-yl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91195699

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid (CID 18453717) is 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccccc1.
What is the InChIKey of 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid?
The InChIKey is YVGCOBPSFKNQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10-12(8-17(22)23)13-7-16(21)14(19)9-15(13)20(10)18(24)11-5-3-2-4-6-11/h2-7,9,21H,8H2,1H3,(H,22,23).
What are the key properties of 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid?
2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid has a molecular weight of 343.77 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid is sourced from PubChem (CID 18453717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).