1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione

C64H68N12O16 — CID 139080832

IUPAC1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO
InChIInChI=1S/4C16H17N3O4/c4*20-7-5-17-14-13(15(22)19(6-8-21)16(14)23)11-9-18-12-4-2-1-3-10(11)12/h4*1-4,9,17-18,20-21H,5-8H2
InChIKeyLXVPYUVWRDGCPY-UHFFFAOYSA-N
MW1261.32 g/mol
LogP-0.71
Rot. Bonds24

About 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 139080832) has the molecular formula C64H68N12O16 and a molecular weight of 1261.32 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID139080832
Molecular FormulaC64H68N12O16
Molecular Weight1261.32 g/mol
Exact Mass1260.49
IUPAC Name1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO
InChIInChI=1S/4C16H17N3O4/c4*20-7-5-17-14-13(15(22)19(6-8-21)16(14)23)11-9-18-12-4-2-1-3-10(11)12/h4*1-4,9,17-18,20-21H,5-8H2
InChIKeyLXVPYUVWRDGCPY-UHFFFAOYSA-N
XLogP-0.71
TPSA422.64 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Gramicidin A
CID 16132269
Gramicidina
CID 16130140
Gramicidin D
CID 45267103
Murepavadin
CID 91824766
Gramicidin
CID 16170150
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
GR 94800
CID 5487475
N-Acetyltryptophyl-N~1~-{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-YL]-1-benzyl-2,3-dihydroxypropyl}valinamide
CID 6102706
cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)
CID 9918828
Ruxotemitide
CID 46200994
AwFwLL-NH2
CID 44576252
bisindolylmaleimide II
CID 2397

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 139080832) is 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.O=C1C(NCCO)=C(c2c[nH]c3ccccc23)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is LXVPYUVWRDGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H17N3O4/c4*20-7-5-17-14-13(15(22)19(6-8-21)16(14)23)11-9-18-12-4-2-1-3-10(11)12/h4*1-4,9,17-18,20-21H,5-8H2.
What are the key properties of 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 1261.32 g/mol, XLogP of -0.71, 24 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(2-hydroxyethylamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 139080832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).