(1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate

C16H18BrNO4 — CID 146458826

IUPAC(1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate
SMILESCCCCC1(OC(C)=O)C(=O)N(C(C)=O)c2ccc(Br)cc21
InChIInChI=1S/C16H18BrNO4/c1-4-5-8-16(22-11(3)20)13-9-12(17)6-7-14(13)18(10(2)19)15(16)21/h6-7,9H,4-5,8H2,1-3H3
InChIKeyLRHCUZOPMZWNQW-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.29
Rot. Bonds4

About (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate

(1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate (PubChem CID 146458826) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate
PubChem CID146458826
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name(1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate
SMILESCCCCC1(OC(C)=O)C(=O)N(C(C)=O)c2ccc(Br)cc21
InChIInChI=1S/C16H18BrNO4/c1-4-5-8-16(22-11(3)20)13-9-12(17)6-7-14(13)18(10(2)19)15(16)21/h6-7,9H,4-5,8H2,1-3H3
InChIKeyLRHCUZOPMZWNQW-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate
CID 146458776
[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate
CID 134820900
5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889670
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
2,7-dibromo-9,9-dibutyl-10-hexylacridine
CID 68763521
5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177575
5-bromo-3,3-dimethyl-1-(2-oxopropyl)indol-2-one
CID 170376462
(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7013959
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138573
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate?
The IUPAC name of (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate (CID 146458826) is (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate.
What is the SMILES notation for (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate?
The canonical SMILES for (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate is CCCCC1(OC(C)=O)C(=O)N(C(C)=O)c2ccc(Br)cc21.
What is the InChIKey of (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate?
The InChIKey is LRHCUZOPMZWNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-4-5-8-16(22-11(3)20)13-9-12(17)6-7-14(13)18(10(2)19)15(16)21/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate?
(1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate has a molecular weight of 368.23 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate is sourced from PubChem (CID 146458826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).