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

C26H26ClN5O3 — CID 22591976

IUPAC3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCNCCCO)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C26H26ClN5O3/c1-31-15-19(18-14-16(27)8-9-20(18)31)22-23(26(35)29-25(22)34)24-17-6-2-3-7-21(17)32(30-24)12-4-10-28-11-5-13-33/h2-3,6-9,14-15,28,33H,4-5,10-13H2,1H3,(H,29,34,35)
InChIKeyIMRZPOYHNOSLKD-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.11
Rot. Bonds9

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

3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione (PubChem CID 22591976) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
PubChem CID22591976
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCNCCCO)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C26H26ClN5O3/c1-31-15-19(18-14-16(27)8-9-20(18)31)22-23(26(35)29-25(22)34)24-17-6-2-3-7-21(17)32(30-24)12-4-10-28-11-5-13-33/h2-3,6-9,14-15,28,33H,4-5,10-13H2,1H3,(H,29,34,35)
InChIKeyIMRZPOYHNOSLKD-UHFFFAOYSA-N
XLogP3.11
TPSA101.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione (CID 22591976) is 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione is Cn1cc(C2=C(c3nn(CCCNCCCO)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The InChIKey is IMRZPOYHNOSLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-31-15-19(18-14-16(27)8-9-20(18)31)22-23(26(35)29-25(22)34)24-17-6-2-3-7-21(17)32(30-24)12-4-10-28-11-5-13-33/h2-3,6-9,14-15,28,33H,4-5,10-13H2,1H3,(H,29,34,35).
What are the key properties of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione has a molecular weight of 491.98 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(3-hydroxypropylamino)propyl]indazol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22591976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).