2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid

C19H17NO4 — CID 4177957

IUPAC2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1
InChIInChI=1S/C19H17NO4/c1-12-15(11-18(21)22)16-10-14(24-2)8-9-17(16)20(12)19(23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyHHVVFSZNIUHMEJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.27
Rot. Bonds4

About 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid

2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid (PubChem CID 4177957) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid
PubChem CID4177957
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1
InChIInChI=1S/C19H17NO4/c1-12-15(11-18(21)22)16-10-14(24-2)8-9-17(16)20(12)19(23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyHHVVFSZNIUHMEJ-UHFFFAOYSA-N
XLogP3.27
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid (CID 4177957) is 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1.
What is the InChIKey of 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid?
The InChIKey is HHVVFSZNIUHMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-15(11-18(21)22)16-10-14(24-2)8-9-17(16)20(12)19(23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid?
2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid has a molecular weight of 323.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetic acid is sourced from PubChem (CID 4177957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).