3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile

C24H22N4O2 — CID 30465962

IUPAC3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile
SMILESN#CCCn1c2c(c3ccccc31)CCN([C@@H]1CC(=O)N(c3ccccc3)C1=O)C2
InChIInChI=1S/C24H22N4O2/c25-12-6-13-27-20-10-5-4-9-18(20)19-11-14-26(16-22(19)27)21-15-23(29)28(24(21)30)17-7-2-1-3-8-17/h1-5,7-10,21H,6,11,13-16H2/t21-/m1/s1
InChIKeyZQGCUFVATGUYQM-OAQYLSRUSA-N
MW398.47 g/mol
LogP3.25
Rot. Bonds4

About 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile

3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile (PubChem CID 30465962) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile
PubChem CID30465962
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile
SMILESN#CCCn1c2c(c3ccccc31)CCN([C@@H]1CC(=O)N(c3ccccc3)C1=O)C2
InChIInChI=1S/C24H22N4O2/c25-12-6-13-27-20-10-5-4-9-18(20)19-11-14-26(16-22(19)27)21-15-23(29)28(24(21)30)17-7-2-1-3-8-17/h1-5,7-10,21H,6,11,13-16H2/t21-/m1/s1
InChIKeyZQGCUFVATGUYQM-OAQYLSRUSA-N
XLogP3.25
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
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

2-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetonitrile
CID 30465959
(3R)-1-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile
CID 125494385
3-(17-azatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)propanenitrile
CID 125494435
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 950928
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
2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43861092
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2849920
(3R)-3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 698856
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
(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 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile?
The IUPAC name of 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile (CID 30465962) is 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile.
What is the SMILES notation for 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile?
The canonical SMILES for 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile is N#CCCn1c2c(c3ccccc31)CCN([C@@H]1CC(=O)N(c3ccccc3)C1=O)C2.
What is the InChIKey of 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile?
The InChIKey is ZQGCUFVATGUYQM-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22N4O2/c25-12-6-13-27-20-10-5-4-9-18(20)19-11-14-26(16-22(19)27)21-15-23(29)28(24(21)30)17-7-2-1-3-8-17/h1-5,7-10,21H,6,11,13-16H2/t21-/m1/s1.
What are the key properties of 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile?
3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile has a molecular weight of 398.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile is sourced from PubChem (CID 30465962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).