3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid

C19H16BrNO3 — CID 176730552

IUPAC3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c2cc(Br)ccc2n1C(=O)c1ccccc1
InChIInChI=1S/C19H16BrNO3/c1-12-15(8-10-18(22)23)16-11-14(20)7-9-17(16)21(12)19(24)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,22,23)
InChIKeyJNJZEKLLVASXOS-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.42
Rot. Bonds4

About 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid

3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid (PubChem CID 176730552) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid
PubChem CID176730552
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c2cc(Br)ccc2n1C(=O)c1ccccc1
InChIInChI=1S/C19H16BrNO3/c1-12-15(8-10-18(22)23)16-11-14(20)7-9-17(16)21(12)19(24)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,22,23)
InChIKeyJNJZEKLLVASXOS-UHFFFAOYSA-N
XLogP4.42
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid?
The IUPAC name of 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid (CID 176730552) is 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid is Cc1c(CCC(=O)O)c2cc(Br)ccc2n1C(=O)c1ccccc1.
What is the InChIKey of 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid?
The InChIKey is JNJZEKLLVASXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-12-15(8-10-18(22)23)16-11-14(20)7-9-17(16)21(12)19(24)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,22,23).
What are the key properties of 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid?
3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid has a molecular weight of 386.25 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzoyl-5-bromo-2-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 176730552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).