(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione

C21H17ClFN3O2 — CID 38054864

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H17ClFN3O2/c22-15-9-12(5-6-16(15)23)26-20(27)10-19(21(26)28)25-8-7-14-13-3-1-2-4-17(13)24-18(14)11-25/h1-6,9,19,24H,7-8,10-11H2/t19-/m0/s1
InChIKeyCUSMTWNNLLMQSI-IBGZPJMESA-N
MW397.84 g/mol
LogP3.65
Rot. Bonds2

About (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione

(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 38054864) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
PubChem CID38054864
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H17ClFN3O2/c22-15-9-12(5-6-16(15)23)26-20(27)10-19(21(26)28)25-8-7-14-13-3-1-2-4-17(13)24-18(14)11-25/h1-6,9,19,24H,7-8,10-11H2/t19-/m0/s1
InChIKeyCUSMTWNNLLMQSI-IBGZPJMESA-N
XLogP3.65
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054808
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300239
(3R)-1-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
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-(4-propan-2-ylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51897331
1-(4-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43832992
(3S)-1-(2-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054850
(3R)-1-(2-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98211159
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
(3S)-1-(2-nitrophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465916
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (CID 38054864) is (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is O=C1C[C@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is CUSMTWNNLLMQSI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c22-15-9-12(5-6-16(15)23)26-20(27)10-19(21(26)28)25-8-7-14-13-3-1-2-4-17(13)24-18(14)11-25/h1-6,9,19,24H,7-8,10-11H2/t19-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 397.84 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 38054864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).