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

C22H21N3O3 — CID 12018144

IUPAC3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C22H21N3O3/c1-25-13-17(16-8-2-3-9-18(16)25)20-19(21(27)24-22(20)28)14-6-4-7-15(12-14)23-10-5-11-26/h2-4,6-9,12-13,23,26H,5,10-11H2,1H3,(H,24,27,28)
InChIKeyPHIYRFJMMCWKIZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.54
Rot. Bonds6

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

3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 12018144) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID12018144
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C22H21N3O3/c1-25-13-17(16-8-2-3-9-18(16)25)20-19(21(27)24-22(20)28)14-6-4-7-15(12-14)23-10-5-11-26/h2-4,6-9,12-13,23,26H,5,10-11H2,1H3,(H,24,27,28)
InChIKeyPHIYRFJMMCWKIZ-UHFFFAOYSA-N
XLogP2.54
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 12018144) is 3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is PHIYRFJMMCWKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-25-13-17(16-8-2-3-9-18(16)25)20-19(21(27)24-22(20)28)14-6-4-7-15(12-14)23-10-5-11-26/h2-4,6-9,12-13,23,26H,5,10-11H2,1H3,(H,24,27,28).
What are the key properties of 3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 375.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypropylamino)phenyl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 12018144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).