3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione

C31H28ClN5O2 — CID 10165688

IUPAC3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCN(CCCn1nc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21)Cc1ccccc1
InChIInChI=1S/C31H28ClN5O2/c1-35(18-20-9-4-3-5-10-20)15-8-16-37-26-12-7-6-11-22(26)29(34-37)28-27(30(38)33-31(28)39)24-19-36(2)25-14-13-21(32)17-23(24)25/h3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,33,38,39)
InChIKeyJCOLOEYPNIYWSS-UHFFFAOYSA-N
MW538.05 g/mol
LogP5.27
Rot. Bonds8

About 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione

3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 10165688) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID10165688
Molecular FormulaC31H28ClN5O2
Molecular Weight538.05 g/mol
Exact Mass537.19
IUPAC Name3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCN(CCCn1nc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21)Cc1ccccc1
InChIInChI=1S/C31H28ClN5O2/c1-35(18-20-9-4-3-5-10-20)15-8-16-37-26-12-7-6-11-22(26)29(34-37)28-27(30(38)33-31(28)39)24-19-36(2)25-14-13-21(32)17-23(24)25/h3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,33,38,39)
InChIKeyJCOLOEYPNIYWSS-UHFFFAOYSA-N
XLogP5.27
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione (CID 10165688) is 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione is CN(CCCn1nc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21)Cc1ccccc1.
What is the InChIKey of 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is JCOLOEYPNIYWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c1-35(18-20-9-4-3-5-10-20)15-8-16-37-26-12-7-6-11-22(26)29(34-37)28-27(30(38)33-31(28)39)24-19-36(2)25-14-13-21(32)17-23(24)25/h3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,33,38,39).
What are the key properties of 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione?
3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 538.05 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[benzyl(methyl)amino]propyl]indazol-3-yl]-4-(5-chloro-1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10165688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).