3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one

C18H22N2O — CID 166558530

IUPAC3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one
SMILESCC[C@H](C)CN1CC(c2c[nH]c3ccccc23)=C(C)C1=O
InChIInChI=1S/C18H22N2O/c1-4-12(2)10-20-11-16(13(3)18(20)21)15-9-19-17-8-6-5-7-14(15)17/h5-9,12,19H,4,10-11H2,1-3H3/t12-/m0/s1
InChIKeyIANKPWTWDVKFAJ-LBPRGKRZSA-N
MW282.39 g/mol
LogP3.83
Rot. Bonds4

About 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one

3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one (PubChem CID 166558530) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one
PubChem CID166558530
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one
SMILESCC[C@H](C)CN1CC(c2c[nH]c3ccccc23)=C(C)C1=O
InChIInChI=1S/C18H22N2O/c1-4-12(2)10-20-11-16(13(3)18(20)21)15-9-19-17-8-6-5-7-14(15)17/h5-9,12,19H,4,10-11H2,1-3H3/t12-/m0/s1
InChIKeyIANKPWTWDVKFAJ-LBPRGKRZSA-N
XLogP3.83
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-methylbutyl)-1H-indol-3-amine
CID 175206983
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
5-(1H-indol-3-yl)-4-methyl-2-[(3S)-3-methylpentyl]-1,3-oxazole
CID 59874886
methyl (2S)-2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]propanoate
CID 46218510
7-ethyl-3-(1H-indol-3-yl)-1H-indole
CID 46901494
1,3-benzodioxole;7-(1-hydroxypropan-2-yl)-1-(1H-indol-3-yl)-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
CID 155575124
3-[5-[(2S)-butan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-1H-indole
CID 135768479
1-[2-(1H-indol-3-yl)phenyl]propan-1-one
CID 174611519
3-ethyl-1H-indole;methanamine
CID 142222050
N-(2-methylbutyl)-1H-indole-3-carboxamide
CID 62694409
4-(1H-indol-3-yl)-2-methylhexan-1-ol
CID 174277465
3-butan-2-yl-5-hydroxy-6-(1H-indol-3-yl)-1-methyl-4-oxidopyrazin-4-ium-2-one
CID 139634999

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one (CID 166558530) is 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one is CC[C@H](C)CN1CC(c2c[nH]c3ccccc23)=C(C)C1=O.
What is the InChIKey of 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one?
The InChIKey is IANKPWTWDVKFAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O/c1-4-12(2)10-20-11-16(13(3)18(20)21)15-9-19-17-8-6-5-7-14(15)17/h5-9,12,19H,4,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one?
3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one has a molecular weight of 282.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-methyl-1-[(2S)-2-methylbutyl]-2H-pyrrol-5-one is sourced from PubChem (CID 166558530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).