(3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione

C21H23N3O2 — CID 94595712

IUPAC(3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C[C@H](Nc3ccc4c(c3)CCC4)C2=O)cc1
InChIInChI=1S/C21H23N3O2/c1-23(2)17-8-10-18(11-9-17)24-20(25)13-19(21(24)26)22-16-7-6-14-4-3-5-15(14)12-16/h6-12,19,22H,3-5,13H2,1-2H3/t19-/m0/s1
InChIKeyLKIXONICTRFUPK-IBGZPJMESA-N
MW349.43 g/mol
LogP2.99
Rot. Bonds4

About (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione

(3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione (PubChem CID 94595712) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione
PubChem CID94595712
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C[C@H](Nc3ccc4c(c3)CCC4)C2=O)cc1
InChIInChI=1S/C21H23N3O2/c1-23(2)17-8-10-18(11-9-17)24-20(25)13-19(21(24)26)22-16-7-6-14-4-3-5-15(14)12-16/h6-12,19,22H,3-5,13H2,1-2H3/t19-/m0/s1
InChIKeyLKIXONICTRFUPK-IBGZPJMESA-N
XLogP2.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 1090068
methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27762789
(3S)-1-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylamino)pyrrolidine-2,5-dione
CID 51453721
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 167835116
3-(naphthalen-2-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 2872674
(3S)-3-(naphthalen-2-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 695428
(3R)-3-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 27523345
(3S)-3-(3-chloroanilino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 8933099
(3R)-3-(4-butylanilino)-1-(4-butylphenyl)pyrrolidine-2,5-dione
CID 98395221
3-(3,4-dihydro-1H-isochromen-6-ylamino)-1-methylpyrrolidine-2,5-dione
CID 167968882
3-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 42890342
(3S)-3-(4-bromoanilino)-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 31274782

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione (CID 94595712) is (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione is CN(C)c1ccc(N2C(=O)C[C@H](Nc3ccc4c(c3)CCC4)C2=O)cc1.
What is the InChIKey of (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione?
The InChIKey is LKIXONICTRFUPK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23(2)17-8-10-18(11-9-17)24-20(25)13-19(21(24)26)22-16-7-6-14-4-3-5-15(14)12-16/h6-12,19,22H,3-5,13H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione?
(3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione has a molecular weight of 349.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 94595712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).