2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid

C19H16ClNO4 — CID 67982164

IUPAC2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid
SMILESCOc1ccc2c(C(=O)C(=O)O)c(C)n(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H16ClNO4/c1-11-17(18(22)19(23)24)15-8-7-14(25-2)9-16(15)21(11)10-12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyUBRAIBJMAQWHRI-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.93
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid

2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid (PubChem CID 67982164) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid
PubChem CID67982164
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid
SMILESCOc1ccc2c(C(=O)C(=O)O)c(C)n(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H16ClNO4/c1-11-17(18(22)19(23)24)15-8-7-14(25-2)9-16(15)21(11)10-12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyUBRAIBJMAQWHRI-UHFFFAOYSA-N
XLogP3.93
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 25144704
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(6-methoxy-3-pyridinyl)-2-oxoacetamide
CID 53482691
2-[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-oxo-N-phenylacetamide
CID 161243659
2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 10053047
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(5-pyridin-4-yl-1,3-oxazol-2-yl)methanone
CID 67244333
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(5-pyridin-4-yl-1,3-thiazol-2-yl)methanone
CID 91469867
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
CID 67243848
3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 50742419
3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
CID 18768714
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
2-[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 68911820

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid (CID 67982164) is 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid is COc1ccc2c(C(=O)C(=O)O)c(C)n(Cc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid?
The InChIKey is UBRAIBJMAQWHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-11-17(18(22)19(23)24)15-8-7-14(25-2)9-16(15)21(11)10-12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid?
2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid has a molecular weight of 357.79 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 67982164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).