3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C25H24ClN5O3 — CID 22592013

IUPAC3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CC(O)Cn1nc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C25H24ClN5O3/c1-29(2)11-15(32)12-31-20-9-8-14(26)10-17(20)23(28-31)22-21(24(33)27-25(22)34)18-13-30(3)19-7-5-4-6-16(18)19/h4-10,13,15,32H,11-12H2,1-3H3,(H,27,33,34)
InChIKeyBEQXGFTWOUUQCX-UHFFFAOYSA-N
MW477.95 g/mol
LogP2.67
Rot. Bonds6

About 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 22592013) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID22592013
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CC(O)Cn1nc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C25H24ClN5O3/c1-29(2)11-15(32)12-31-20-9-8-14(26)10-17(20)23(28-31)22-21(24(33)27-25(22)34)18-13-30(3)19-7-5-4-6-16(18)19/h4-10,13,15,32H,11-12H2,1-3H3,(H,27,33,34)
InChIKeyBEQXGFTWOUUQCX-UHFFFAOYSA-N
XLogP2.67
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 22592013) is 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is CN(C)CC(O)Cn1nc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is BEQXGFTWOUUQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-29(2)11-15(32)12-31-20-9-8-14(26)10-17(20)23(28-31)22-21(24(33)27-25(22)34)18-13-30(3)19-7-5-4-6-16(18)19/h4-10,13,15,32H,11-12H2,1-3H3,(H,27,33,34).
What are the key properties of 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 477.95 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[3-(dimethylamino)-2-hydroxypropyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22592013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).