3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione

C34H32N4O2 — CID 67588742

IUPAC3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione
SMILESCC(C)[C@H](N)[C@H]1CCc2c(c(C3=C(c4cn(-c5ccccc5)c5ccccc45)C(=O)NC3=O)c3ccccn23)C1
InChIInChI=1S/C34H32N4O2/c1-20(2)32(35)21-15-16-27-24(18-21)29(28-14-8-9-17-37(27)28)31-30(33(39)36-34(31)40)25-19-38(22-10-4-3-5-11-22)26-13-7-6-12-23(25)26/h3-14,17,19-21,32H,15-16,18,35H2,1-2H3,(H,36,39,40)/t21-,32-/m0/s1
InChIKeyHFEJXEQCJSUZGQ-MNAQKMTRSA-N
MW528.66 g/mol
LogP5.54
Rot. Bonds5

About 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione

3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione (PubChem CID 67588742) has the molecular formula C34H32N4O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione
PubChem CID67588742
Molecular FormulaC34H32N4O2
Molecular Weight528.66 g/mol
Exact Mass528.25
IUPAC Name3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione
SMILESCC(C)[C@H](N)[C@H]1CCc2c(c(C3=C(c4cn(-c5ccccc5)c5ccccc45)C(=O)NC3=O)c3ccccn23)C1
InChIInChI=1S/C34H32N4O2/c1-20(2)32(35)21-15-16-27-24(18-21)29(28-14-8-9-17-37(27)28)31-30(33(39)36-34(31)40)25-19-38(22-10-4-3-5-11-22)26-13-7-6-12-23(25)26/h3-14,17,19-21,32H,15-16,18,35H2,1-2H3,(H,36,39,40)/t21-,32-/m0/s1
InChIKeyHFEJXEQCJSUZGQ-MNAQKMTRSA-N
XLogP5.54
TPSA81.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione (CID 67588742) is 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione is CC(C)[C@H](N)[C@H]1CCc2c(c(C3=C(c4cn(-c5ccccc5)c5ccccc45)C(=O)NC3=O)c3ccccn23)C1.
What is the InChIKey of 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is HFEJXEQCJSUZGQ-MNAQKMTRSA-N. The full InChI is InChI=1S/C34H32N4O2/c1-20(2)32(35)21-15-16-27-24(18-21)29(28-14-8-9-17-37(27)28)31-30(33(39)36-34(31)40)25-19-38(22-10-4-3-5-11-22)26-13-7-6-12-23(25)26/h3-14,17,19-21,32H,15-16,18,35H2,1-2H3,(H,36,39,40)/t21-,32-/m0/s1.
What are the key properties of 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione?
3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 528.66 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(1S)-1-amino-2-methylpropyl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67588742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).