1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione

C18H19NO2S — CID 78802116

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2c3ccccc3CC2C)s1
InChIInChI=1S/C18H19NO2S/c1-12-11-14-5-3-4-6-15(14)19(12)18(21)10-8-16(20)17-9-7-13(2)22-17/h3-7,9,12H,8,10-11H2,1-2H3
InChIKeyNERBCMVXGLPWMI-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.00
Rot. Bonds4

About 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione

1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione (PubChem CID 78802116) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione
PubChem CID78802116
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2c3ccccc3CC2C)s1
InChIInChI=1S/C18H19NO2S/c1-12-11-14-5-3-4-6-15(14)19(12)18(21)10-8-16(20)17-9-7-13(2)22-17/h3-7,9,12H,8,10-11H2,1-2H3
InChIKeyNERBCMVXGLPWMI-UHFFFAOYSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione with MolForge

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Related Compounds

3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837891
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 7330983
3-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 64685929
3-(cyclopropylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 54924918
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 29452795
2-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 17403440
3-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100589425
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one
CID 7330984
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583491
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 110651148

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione (CID 78802116) is 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2c3ccccc3CC2C)s1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The InChIKey is NERBCMVXGLPWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-12-11-14-5-3-4-6-15(14)19(12)18(21)10-8-16(20)17-9-7-13(2)22-17/h3-7,9,12H,8,10-11H2,1-2H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione?
1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione has a molecular weight of 313.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(5-methylthiophen-2-yl)butane-1,4-dione is sourced from PubChem (CID 78802116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).