1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid

C25H21BrCl2N4O4 — CID 158949708

IUPAC1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid
SMILESCNCc1c(-c2ccnc3cc(Cl)ccc23)c2cc(Cl)ccc2n1CC(=O)O.O=C1CCC(=O)N1Br
InChIInChI=1S/C21H17Cl2N3O2.C4H4BrNO2/c1-24-10-19-21(15-6-7-25-17-9-13(23)2-4-14(15)17)16-8-12(22)3-5-18(16)26(19)11-20(27)28;5-6-3(7)1-2-4(6)8/h2-9,24H,10-11H2,1H3,(H,27,28);1-2H2
InChIKeyJLGQUEADXJWDHI-UHFFFAOYSA-N
MW592.28 g/mol
LogP5.41
Rot. Bonds5

About 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid

1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid (PubChem CID 158949708) has the molecular formula C25H21BrCl2N4O4 and a molecular weight of 592.28 g/mol. Its IUPAC name is 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid
PubChem CID158949708
Molecular FormulaC25H21BrCl2N4O4
Molecular Weight592.28 g/mol
Exact Mass590.01
IUPAC Name1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid
SMILESCNCc1c(-c2ccnc3cc(Cl)ccc23)c2cc(Cl)ccc2n1CC(=O)O.O=C1CCC(=O)N1Br
InChIInChI=1S/C21H17Cl2N3O2.C4H4BrNO2/c1-24-10-19-21(15-6-7-25-17-9-13(23)2-4-14(15)17)16-8-12(22)3-5-18(16)26(19)11-20(27)28;5-6-3(7)1-2-4(6)8/h2-9,24H,10-11H2,1H3,(H,27,28);1-2H2
InChIKeyJLGQUEADXJWDHI-UHFFFAOYSA-N
XLogP5.41
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.28
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid
CID 66651945
2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid
CID 66651797
2-(2,5-dimethyl-3-quinolin-4-ylindol-1-yl)acetic acid
CID 10065219
2-[3-(6-methoxyquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid
CID 10473681
2-(6-chloropyrido[3,4-b]indol-9-yl)acetic acid
CID 21362668
2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67151302
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
2-[3-(7-chloroquinolin-5-yl)-5-methyl-2-oxobenzimidazol-1-yl]acetic acid
CID 59652770
2-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)acetic acid
CID 45030979
3-[(7-chloroquinolin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307879
1-(6-chloro-2-methylindazol-3-yl)-N-methylmethanamine
CID 84722980
2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid
CID 52918676

Frequently Asked Questions

What is the IUPAC name of 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid?
The IUPAC name of 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid (CID 158949708) is 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid?
The canonical SMILES for 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid is CNCc1c(-c2ccnc3cc(Cl)ccc23)c2cc(Cl)ccc2n1CC(=O)O.O=C1CCC(=O)N1Br.
What is the InChIKey of 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid?
The InChIKey is JLGQUEADXJWDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C4H4BrNO2/c1-24-10-19-21(15-6-7-25-17-9-13(23)2-4-14(15)17)16-8-12(22)3-5-18(16)26(19)11-20(27)28;5-6-3(7)1-2-4(6)8/h2-9,24H,10-11H2,1H3,(H,27,28);1-2H2.
What are the key properties of 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid?
1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid has a molecular weight of 592.28 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 158949708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).