2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid

C18H15ClN2O3 — CID 126643069

IUPAC2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)c(Cl)c3)cc12
InChIInChI=1S/C18H15ClN2O3/c1-10-16(19)6-13(7-20-10)12-3-4-17-14(5-12)15(11(2)22)8-21(17)9-18(23)24/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyVKYPXYQURUUGEF-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.95
Rot. Bonds4

About 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid

2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid (PubChem CID 126643069) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid
PubChem CID126643069
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)c(Cl)c3)cc12
InChIInChI=1S/C18H15ClN2O3/c1-10-16(19)6-13(7-20-10)12-3-4-17-14(5-12)15(11(2)22)8-21(17)9-18(23)24/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyVKYPXYQURUUGEF-UHFFFAOYSA-N
XLogP3.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
CID 126622184
2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid
CID 130299911
2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetic acid
CID 135182770
(2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide
CID 126623740
2-[3-(1-benzothiophene-2-carbonyl)-5-(4-methylphenyl)indol-1-yl]acetic acid
CID 10410149
2-(3-acetyl-5-methylindol-1-yl)-N-methylacetamide
CID 117098611
2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130300217
2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid
CID 138626522
CID 157418870
CID 157418870
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169052545
1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
CID 117098702

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid (CID 126643069) is 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid is CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)c(Cl)c3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid?
The InChIKey is VKYPXYQURUUGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-10-16(19)6-13(7-20-10)12-3-4-17-14(5-12)15(11(2)22)8-21(17)9-18(23)24/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid?
2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid has a molecular weight of 342.78 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid is sourced from PubChem (CID 126643069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).