(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione

C29H25N3O4 — CID 93489963

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H25N3O4/c33-27-15-24(29(34)32(27)19-10-11-25-26(14-19)36-13-12-35-25)31-16-21(18-6-2-1-3-7-18)28-20-8-4-5-9-22(20)30-23(28)17-31/h1-11,14,21,24,30H,12-13,15-17H2/t21-,24-/m1/s1
InChIKeyCDLAIBZIIHKBAT-ZJSXRUAMSA-N
MW479.54 g/mol
LogP4.22
Rot. Bonds3

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione (PubChem CID 93489963) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
PubChem CID93489963
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H25N3O4/c33-27-15-24(29(34)32(27)19-10-11-25-26(14-19)36-13-12-35-25)31-16-21(18-6-2-1-3-7-18)28-20-8-4-5-9-22(20)30-23(28)17-31/h1-11,14,21,24,30H,12-13,15-17H2/t21-,24-/m1/s1
InChIKeyCDLAIBZIIHKBAT-ZJSXRUAMSA-N
XLogP4.22
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
CID 99993078
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpiperidine-2,6-dione
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1-(3-chloro-4-fluorophenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 66501725
1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865620
(3R)-1-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1214367
10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3766889
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054864
13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3739929
1-(4-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43832992
(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054808

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione (CID 93489963) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione is O=C1C[C@@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione?
The InChIKey is CDLAIBZIIHKBAT-ZJSXRUAMSA-N. The full InChI is InChI=1S/C29H25N3O4/c33-27-15-24(29(34)32(27)19-10-11-25-26(14-19)36-13-12-35-25)31-16-21(18-6-2-1-3-7-18)28-20-8-4-5-9-22(20)30-23(28)17-31/h1-11,14,21,24,30H,12-13,15-17H2/t21-,24-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione has a molecular weight of 479.54 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 93489963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).