[5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione

C32H38ClF2N3O3 — CID 143399575

IUPAC[5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione
SMILESCC.CC.CCN(C)CCC1CN(C(=O)c2cccc(F)c2F)c2ccc(Cl)cc21.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C20H21ClF2N2O.C8H5NO2.2C2H6/c1-3-24(2)10-9-13-12-25(18-8-7-14(21)11-16(13)18)20(26)15-5-4-6-17(22)19(15)23;10-7-5-3-1-2-4-6(5)8(11)9-7;2*1-2/h4-8,11,13H,3,9-10,12H2,1-2H3;1-4H,(H,9,10,11);2*1-2H3
InChIKeyFDEGOKVYOPFSEC-UHFFFAOYSA-N
MW586.12 g/mol
LogP7.33
Rot. Bonds5

About [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione

[5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione (PubChem CID 143399575) has the molecular formula C32H38ClF2N3O3 and a molecular weight of 586.12 g/mol. Its IUPAC name is [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione.

Molecular Properties

Compound Name[5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione
PubChem CID143399575
Molecular FormulaC32H38ClF2N3O3
Molecular Weight586.12 g/mol
Exact Mass585.26
IUPAC Name[5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione
SMILESCC.CC.CCN(C)CCC1CN(C(=O)c2cccc(F)c2F)c2ccc(Cl)cc21.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C20H21ClF2N2O.C8H5NO2.2C2H6/c1-3-24(2)10-9-13-12-25(18-8-7-14(21)11-16(13)18)20(26)15-5-4-6-17(22)19(15)23;10-7-5-3-1-2-4-6(5)8(11)9-7;2*1-2/h4-8,11,13H,3,9-10,12H2,1-2H3;1-4H,(H,9,10,11);2*1-2H3
InChIKeyFDEGOKVYOPFSEC-UHFFFAOYSA-N
XLogP7.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.12
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione?
The IUPAC name of [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione (CID 143399575) is [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione.
What is the SMILES notation for [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione?
The canonical SMILES for [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione is CC.CC.CCN(C)CCC1CN(C(=O)c2cccc(F)c2F)c2ccc(Cl)cc21.O=C1NC(=O)c2ccccc21.
What is the InChIKey of [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione?
The InChIKey is FDEGOKVYOPFSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O.C8H5NO2.2C2H6/c1-3-24(2)10-9-13-12-25(18-8-7-14(21)11-16(13)18)20(26)15-5-4-6-17(22)19(15)23;10-7-5-3-1-2-4-6(5)8(11)9-7;2*1-2/h4-8,11,13H,3,9-10,12H2,1-2H3;1-4H,(H,9,10,11);2*1-2H3.
What are the key properties of [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione?
[5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione has a molecular weight of 586.12 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydroindol-1-yl]-(2,3-difluorophenyl)methanone;ethane;isoindole-1,3-dione is sourced from PubChem (CID 143399575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).