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

C21H20BrNO4 — CID 11235754

IUPAC4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
SMILESCOc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrNO4/c1-13-17(4-3-5-20(24)25)18-12-16(27-2)10-11-19(18)23(13)21(26)14-6-8-15(22)9-7-14/h6-12H,3-5H2,1-2H3,(H,24,25)
InChIKeyVOZPXKZFSGYVQB-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.82
Rot. Bonds6

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

4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid (PubChem CID 11235754) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
PubChem CID11235754
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
SMILESCOc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrNO4/c1-13-17(4-3-5-20(24)25)18-12-16(27-2)10-11-19(18)23(13)21(26)14-6-8-15(22)9-7-14/h6-12H,3-5H2,1-2H3,(H,24,25)
InChIKeyVOZPXKZFSGYVQB-UHFFFAOYSA-N
XLogP4.82
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
CID 82500817
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
ethyl 4-[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]-2-oxobutanoate
CID 18995222
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
[3-[2-[di(propan-2-yl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-phenylmethanone
CID 21313355
2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 12845005
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-[1-[4-(2-ethoxyethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10157521
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 118618271
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid (CID 11235754) is 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid is COc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid?
The InChIKey is VOZPXKZFSGYVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-13-17(4-3-5-20(24)25)18-12-16(27-2)10-11-19(18)23(13)21(26)14-6-8-15(22)9-7-14/h6-12H,3-5H2,1-2H3,(H,24,25).
What are the key properties of 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid?
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid has a molecular weight of 430.30 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 11235754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).