2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione

C22H23ClN4O2 — CID 13229772

IUPAC2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione
SMILESCCN(CC)CCCn1nc(N2C(=O)c3ccccc3C2=O)c2c(Cl)cccc21
InChIInChI=1S/C22H23ClN4O2/c1-3-25(4-2)13-8-14-26-18-12-7-11-17(23)19(18)20(24-26)27-21(28)15-9-5-6-10-16(15)22(27)29/h5-7,9-12H,3-4,8,13-14H2,1-2H3
InChIKeyGEDRVYKUKDECDU-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.22
Rot. Bonds7

About 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione

2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione (PubChem CID 13229772) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione
PubChem CID13229772
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione
SMILESCCN(CC)CCCn1nc(N2C(=O)c3ccccc3C2=O)c2c(Cl)cccc21
InChIInChI=1S/C22H23ClN4O2/c1-3-25(4-2)13-8-14-26-18-12-7-11-17(23)19(18)20(24-26)27-21(28)15-9-5-6-10-16(15)22(27)29/h5-7,9-12H,3-4,8,13-14H2,1-2H3
InChIKeyGEDRVYKUKDECDU-UHFFFAOYSA-N
XLogP4.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione (CID 13229772) is 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione is CCN(CC)CCCn1nc(N2C(=O)c3ccccc3C2=O)c2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione?
The InChIKey is GEDRVYKUKDECDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-3-25(4-2)13-8-14-26-18-12-7-11-17(23)19(18)20(24-26)27-21(28)15-9-5-6-10-16(15)22(27)29/h5-7,9-12H,3-4,8,13-14H2,1-2H3.
What are the key properties of 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione?
2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione has a molecular weight of 410.91 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-[3-(diethylamino)propyl]indazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 13229772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).