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

C24H22ClN5O4 — CID 89122893

IUPAC3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCONCCO)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C24H22ClN5O4/c1-29-13-17(16-12-14(25)6-7-18(16)29)20-21(24(33)27-23(20)32)22-15-4-2-3-5-19(15)30(28-22)9-11-34-26-8-10-31/h2-7,12-13,26,31H,8-11H2,1H3,(H,27,32,33)
InChIKeyBVGNZIVKNNCWAM-UHFFFAOYSA-N
MW479.92 g/mol
LogP2.26
Rot. Bonds8

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

3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione (PubChem CID 89122893) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is 3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione
PubChem CID89122893
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Name3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCONCCO)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C24H22ClN5O4/c1-29-13-17(16-12-14(25)6-7-18(16)29)20-21(24(33)27-23(20)32)22-15-4-2-3-5-19(15)30(28-22)9-11-34-26-8-10-31/h2-7,12-13,26,31H,8-11H2,1H3,(H,27,32,33)
InChIKeyBVGNZIVKNNCWAM-UHFFFAOYSA-N
XLogP2.26
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione (CID 89122893) is 3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione is Cn1cc(C2=C(c3nn(CCONCCO)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione?
The InChIKey is BVGNZIVKNNCWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-29-13-17(16-12-14(25)6-7-18(16)29)20-21(24(33)27-23(20)32)22-15-4-2-3-5-19(15)30(28-22)9-11-34-26-8-10-31/h2-7,12-13,26,31H,8-11H2,1H3,(H,27,32,33).
What are the key properties of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione?
3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione has a molecular weight of 479.92 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[2-(2-hydroxyethylamino)oxyethyl]indazol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 89122893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).