3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione

C28H30N4O3 — CID 139600197

IUPAC3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(n2cc(CCCN3CCC[C@@H]3CO)c3ccccc32)=C1N1CCc2ccccc21
InChIInChI=1S/C28H30N4O3/c33-18-21-9-6-15-30(21)14-5-8-20-17-32(24-12-4-2-10-22(20)24)26-25(27(34)29-28(26)35)31-16-13-19-7-1-3-11-23(19)31/h1-4,7,10-12,17,21,33H,5-6,8-9,13-16,18H2,(H,29,34,35)/t21-/m1/s1
InChIKeyDYKCRAZWUHVAGV-OAQYLSRUSA-N
MW470.57 g/mol
LogP2.92
Rot. Bonds7

About 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione

3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione (PubChem CID 139600197) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione
PubChem CID139600197
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(n2cc(CCCN3CCC[C@@H]3CO)c3ccccc32)=C1N1CCc2ccccc21
InChIInChI=1S/C28H30N4O3/c33-18-21-9-6-15-30(21)14-5-8-20-17-32(24-12-4-2-10-22(20)24)26-25(27(34)29-28(26)35)31-16-13-19-7-1-3-11-23(19)31/h1-4,7,10-12,17,21,33H,5-6,8-9,13-16,18H2,(H,29,34,35)/t21-/m1/s1
InChIKeyDYKCRAZWUHVAGV-OAQYLSRUSA-N
XLogP2.92
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione (CID 139600197) is 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione is O=C1NC(=O)C(n2cc(CCCN3CCC[C@@H]3CO)c3ccccc32)=C1N1CCc2ccccc21.
What is the InChIKey of 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione?
The InChIKey is DYKCRAZWUHVAGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30N4O3/c33-18-21-9-6-15-30(21)14-5-8-20-17-32(24-12-4-2-10-22(20)24)26-25(27(34)29-28(26)35)31-16-13-19-7-1-3-11-23(19)31/h1-4,7,10-12,17,21,33H,5-6,8-9,13-16,18H2,(H,29,34,35)/t21-/m1/s1.
What are the key properties of 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione?
3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione has a molecular weight of 470.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-yl)-4-[3-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]indol-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 139600197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).