3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione

C22H20ClN3O4 — CID 12018155

IUPAC3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H20ClN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)
InChIKeyZFJJSMUJXGVEEW-UHFFFAOYSA-N
MW425.87 g/mol
LogP2.16
Rot. Bonds6

About 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione

3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione (PubChem CID 12018155) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione
PubChem CID12018155
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H20ClN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)
InChIKeyZFJJSMUJXGVEEW-UHFFFAOYSA-N
XLogP2.16
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.16
H-Bond Donors ≤ 54
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-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione (CID 12018155) is 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione is Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione?
The InChIKey is ZFJJSMUJXGVEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30).
What are the key properties of 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione?
3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione has a molecular weight of 425.87 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylindol-3-yl)-4-[3-(2,3-dihydroxypropylamino)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 12018155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).