1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one

C16H20BrNO2 — CID 114874017

IUPAC1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C16H20BrNO2/c1-4-10(2)7-16(20)13-9-15-12(8-14(13)17)5-6-18(15)11(3)19/h8-10H,4-7H2,1-3H3
InChIKeySHUXTDFOEFSBGU-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.98
Rot. Bonds4

About 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one

1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one (PubChem CID 114874017) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one
PubChem CID114874017
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C16H20BrNO2/c1-4-10(2)7-16(20)13-9-15-12(8-14(13)17)5-6-18(15)11(3)19/h8-10H,4-7H2,1-3H3
InChIKeySHUXTDFOEFSBGU-UHFFFAOYSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)propan-1-one
CID 43164765
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-2-cyclopropylpropan-1-one
CID 83154759
1-acetyl-5-bromo-2,3-dihydroindole-6-carbaldehyde
CID 60758043
(1-acetyl-5-bromo-2,3-dihydroindol-6-yl) thiohypochlorite
CID 145018684
1-[5-(2-methylbutylamino)-2,3-dihydroindol-1-yl]ethanone
CID 43684598
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methylbutanamide
CID 24684877
4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid
CID 110447520
1-[5-(3-methylpentan-2-ylamino)-2,3-dihydroindol-1-yl]ethanone
CID 43684593
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid
CID 115352545
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]acetamide
CID 118906182

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one?
The IUPAC name of 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one (CID 114874017) is 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one?
The canonical SMILES for 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one is CCC(C)CC(=O)c1cc2c(cc1Br)CCN2C(C)=O.
What is the InChIKey of 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one?
The InChIKey is SHUXTDFOEFSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-4-10(2)7-16(20)13-9-15-12(8-14(13)17)5-6-18(15)11(3)19/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one?
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one has a molecular weight of 338.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one is sourced from PubChem (CID 114874017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).