(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one

C22H20N2O3 — CID 41168492

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](c2c[nH]c3ccccc23)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H20N2O3/c1-13-14(2)22(25)24(11-15-7-8-19-20(9-15)27-12-26-19)21(13)17-10-23-18-6-4-3-5-16(17)18/h3-10,21,23H,11-12H2,1-2H3/t21-/m0/s1
InChIKeyPRDWRUIVDNRCBD-NRFANRHFSA-N
MW360.41 g/mol
LogP4.32
Rot. Bonds3

About (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one

(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 41168492) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID41168492
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](c2c[nH]c3ccccc23)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H20N2O3/c1-13-14(2)22(25)24(11-15-7-8-19-20(9-15)27-12-26-19)21(13)17-10-23-18-6-4-3-5-16(17)18/h3-10,21,23H,11-12H2,1-2H3/t21-/m0/s1
InChIKeyPRDWRUIVDNRCBD-NRFANRHFSA-N
XLogP4.32
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1H-indol-3-yl)-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one
CID 40932108
1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
CID 4266915
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94073341
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646266
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143654881
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681146
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen
CID 143654880
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073360
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143912
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681162
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 39997338

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one (CID 41168492) is (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one is CC1=C(C)[C@@H](c2c[nH]c3ccccc23)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is PRDWRUIVDNRCBD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-14(2)22(25)24(11-15-7-8-19-20(9-15)27-12-26-19)21(13)17-10-23-18-6-4-3-5-16(17)18/h3-10,21,23H,11-12H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one?
(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 360.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 41168492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).