3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one

C20H19NO2 — CID 70575948

IUPAC3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one
SMILESCC(=O)C(C)c1cccc2[nH]c(C)c(C(=O)c3ccccc3)c12
InChIInChI=1S/C20H19NO2/c1-12(14(3)22)16-10-7-11-17-19(16)18(13(2)21-17)20(23)15-8-5-4-6-9-15/h4-12,21H,1-3H3
InChIKeyDAFIVPOMOOGEIK-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.40
Rot. Bonds4

About 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one

3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one (PubChem CID 70575948) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one
PubChem CID70575948
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one
SMILESCC(=O)C(C)c1cccc2[nH]c(C)c(C(=O)c3ccccc3)c12
InChIInChI=1S/C20H19NO2/c1-12(14(3)22)16-10-7-11-17-19(16)18(13(2)21-17)20(23)15-8-5-4-6-9-15/h4-12,21H,1-3H3
InChIKeyDAFIVPOMOOGEIK-UHFFFAOYSA-N
XLogP4.40
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-benzoylphenyl)butan-2-one
CID 69061840
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile
CID 154129858
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628
bis(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 143294111
1-(4-bromo-2-methyl-1H-indol-3-yl)ethanone
CID 82382387
[4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone
CID 70576922
1-(4-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82279193
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865550
(2-methyl-3-propan-2-ylphenyl)-phenylmethanone
CID 123852812
3-(2-acetylphenyl)butan-2-one
CID 171562891
3-(2-fluorophenyl)butan-2-one
CID 66436572

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one?
The IUPAC name of 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one (CID 70575948) is 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one.
What is the SMILES notation for 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one?
The canonical SMILES for 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one is CC(=O)C(C)c1cccc2[nH]c(C)c(C(=O)c3ccccc3)c12.
What is the InChIKey of 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one?
The InChIKey is DAFIVPOMOOGEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-12(14(3)22)16-10-7-11-17-19(16)18(13(2)21-17)20(23)15-8-5-4-6-9-15/h4-12,21H,1-3H3.
What are the key properties of 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one?
3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one has a molecular weight of 305.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzoyl-2-methyl-1H-indol-4-yl)butan-2-one is sourced from PubChem (CID 70575948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).