1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione

C23H21N3O5 — CID 43865620

IUPAC1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C1CC(=O)N(c2ccc4c(c2)OCO4)C1=O)C3
InChIInChI=1S/C23H21N3O5/c1-29-14-3-4-17-16(9-14)15-6-7-25(11-18(15)24-17)19-10-22(27)26(23(19)28)13-2-5-20-21(8-13)31-12-30-20/h2-5,8-9,19,24H,6-7,10-12H2,1H3
InChIKeyORMPIIZOXIWLNK-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.60
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 43865620) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
PubChem CID43865620
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C1CC(=O)N(c2ccc4c(c2)OCO4)C1=O)C3
InChIInChI=1S/C23H21N3O5/c1-29-14-3-4-17-16(9-14)15-6-7-25(11-18(15)24-17)19-10-22(27)26(23(19)28)13-2-5-20-21(8-13)31-12-30-20/h2-5,8-9,19,24H,6-7,10-12H2,1H3
InChIKeyORMPIIZOXIWLNK-UHFFFAOYSA-N
XLogP2.60
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3R)-1-(4-methoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722552
1-(2,5-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865624
(3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 93232871
(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722573
(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 98299744
1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 113090206
1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865630
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235
1-(4-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43832992
(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
(3S)-1-(4-propan-2-ylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51897331

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 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) is 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is COc1ccc2[nH]c3c(c2c1)CCN(C1CC(=O)N(c2ccc4c(c2)OCO4)C1=O)C3.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is ORMPIIZOXIWLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-29-14-3-4-17-16(9-14)15-6-7-25(11-18(15)24-17)19-10-22(27)26(23(19)28)13-2-5-20-21(8-13)31-12-30-20/h2-5,8-9,19,24H,6-7,10-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 419.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 43865620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).