3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C27H25N5O6 — CID 22409435

IUPAC3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CC(O)CN3CCOCC3)c3cccc([N+](=O)[O-])c23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C27H25N5O6/c33-16(13-30-8-10-38-11-9-30)14-31-15-19(23-21(31)6-3-7-22(23)32(36)37)25-24(26(34)29-27(25)35)18-12-28-20-5-2-1-4-17(18)20/h1-7,12,15-16,28,33H,8-11,13-14H2,(H,29,34,35)
InChIKeyPVNAVZDJFJLRLJ-UHFFFAOYSA-N
MW515.53 g/mol
LogP2.29
Rot. Bonds7

About 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409435) has the molecular formula C27H25N5O6 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409435
Molecular FormulaC27H25N5O6
Molecular Weight515.53 g/mol
Exact Mass515.18
IUPAC Name3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CC(O)CN3CCOCC3)c3cccc([N+](=O)[O-])c23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C27H25N5O6/c33-16(13-30-8-10-38-11-9-30)14-31-15-19(23-21(31)6-3-7-22(23)32(36)37)25-24(26(34)29-27(25)35)18-12-28-20-5-2-1-4-17(18)20/h1-7,12,15-16,28,33H,8-11,13-14H2,(H,29,34,35)
InChIKeyPVNAVZDJFJLRLJ-UHFFFAOYSA-N
XLogP2.29
TPSA142.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ruboxistaurin
CID 153999
3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
1H-pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-
CID 5327686
Bisindolylmaleimide III
CID 2398
Bisindolyl deriv. 23
CID 2401
Bisindolylmaleimide VII
CID 2402
Bisindolyl deriv. 21
CID 5327734
3-[1-(2-hydroxyethyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327928
3-(1H-indol-3-yl)-4-{1-[3-(methylamino)propyl]-1H-indol-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5330713
(18S)-18-(hydroxymethyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
CID 10455969
Ruboxistaurin hydrochloride
CID 9870785
Bisindolyl deriv. 12
CID 5327727

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409435) is 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CC(O)CN3CCOCC3)c3cccc([N+](=O)[O-])c23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is PVNAVZDJFJLRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6/c33-16(13-30-8-10-38-11-9-30)14-31-15-19(23-21(31)6-3-7-22(23)32(36)37)25-24(26(34)29-27(25)35)18-12-28-20-5-2-1-4-17(18)20/h1-7,12,15-16,28,33H,8-11,13-14H2,(H,29,34,35).
What are the key properties of 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 515.53 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)-4-nitroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).