2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

C19H16BrNO4 — CID 10431192

IUPAC2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyHPAFNIOFBXRJBX-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.04
Rot. Bonds4

About 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 10431192) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID10431192
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyHPAFNIOFBXRJBX-UHFFFAOYSA-N
XLogP4.04
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid (CID 10431192) is 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is HPAFNIOFBXRJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 402.24 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 10431192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).