[4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate

C23H21N3O4 — CID 29146895

IUPAC[4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C[C@H](N3CCc4[nH]c5ccccc5c4C3)C2=O)cc1
InChIInChI=1S/C23H21N3O4/c1-14(27)30-16-8-6-15(7-9-16)26-22(28)12-21(23(26)29)25-11-10-20-18(13-25)17-4-2-3-5-19(17)24-20/h2-9,21,24H,10-13H2,1H3/t21-/m0/s1
InChIKeyTVAWJIIBDOZLEA-NRFANRHFSA-N
MW403.44 g/mol
LogP2.78
Rot. Bonds3

About [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate

[4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate (PubChem CID 29146895) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate
PubChem CID29146895
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C[C@H](N3CCc4[nH]c5ccccc5c4C3)C2=O)cc1
InChIInChI=1S/C23H21N3O4/c1-14(27)30-16-8-6-15(7-9-16)26-22(28)12-21(23(26)29)25-11-10-20-18(13-25)17-4-2-3-5-19(17)24-20/h2-9,21,24H,10-13H2,1H3/t21-/m0/s1
InChIKeyTVAWJIIBDOZLEA-NRFANRHFSA-N
XLogP2.78
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl]acetamide
CID 29146918
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-(4-propan-2-ylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51897331
(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054808
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 1239119
[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643
(3R)-1-(4-methoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722552
[4-[(3R)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 1376662
(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054864
3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 43865605
1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43833051

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate (CID 29146895) is [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C[C@H](N3CCc4[nH]c5ccccc5c4C3)C2=O)cc1.
What is the InChIKey of [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate?
The InChIKey is TVAWJIIBDOZLEA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14(27)30-16-8-6-15(7-9-16)26-22(28)12-21(23(26)29)25-11-10-20-18(13-25)17-4-2-3-5-19(17)24-20/h2-9,21,24H,10-13H2,1H3/t21-/m0/s1.
What are the key properties of [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate?
[4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate has a molecular weight of 403.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-2,5-dioxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 29146895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).