(3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

C22H19N3O2 — CID 70868103

IUPAC(3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@@H](C2CN3CCc4cccc2c43)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N3O2/c26-21-18(15-10-23-17-7-2-1-5-13(15)17)19(22(27)24-21)16-11-25-9-8-12-4-3-6-14(16)20(12)25/h1-7,10,16,18-19,23H,8-9,11H2,(H,24,26,27)/t16?,18-,19-/m0/s1
InChIKeyMGHCLNYGIHLPDA-MSYFUGIWSA-N
MW357.41 g/mol
LogP2.68
Rot. Bonds2

About (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

(3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 70868103) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID70868103
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name(3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@@H](C2CN3CCc4cccc2c43)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N3O2/c26-21-18(15-10-23-17-7-2-1-5-13(15)17)19(22(27)24-21)16-11-25-9-8-12-4-3-6-14(16)20(12)25/h1-7,10,16,18-19,23H,8-9,11H2,(H,24,26,27)/t16?,18-,19-/m0/s1
InChIKeyMGHCLNYGIHLPDA-MSYFUGIWSA-N
XLogP2.68
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
CID 87450999
3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;(3R,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 162241566
(3S,4S)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 57405790
cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
CID 159613157
(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 15516005
(1S)-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 905885
[(1R)-2,3-dihydro-1H-inden-1-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 129394382
4-(1H-indol-3-yl)azetidin-2-one
CID 55255346
(3R,4R)-3-(1-ethyl-6,6-dimethylcyclopenta[b]pyrrol-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 163810037
(15R,19R)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126785
4-bromo-3-(1H-indol-3-yl)-1,3-dihydroindol-2-one
CID 155758572
(15S,19S)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126786

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (CID 70868103) is (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1NC(=O)[C@@H](C2CN3CCc4cccc2c43)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is MGHCLNYGIHLPDA-MSYFUGIWSA-N. The full InChI is InChI=1S/C22H19N3O2/c26-21-18(15-10-23-17-7-2-1-5-13(15)17)19(22(27)24-21)16-11-25-9-8-12-4-3-6-14(16)20(12)25/h1-7,10,16,18-19,23H,8-9,11H2,(H,24,26,27)/t16?,18-,19-/m0/s1.
What are the key properties of (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
(3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 357.41 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 70868103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).