3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide

C27H29N5O3 — CID 145482206

IUPAC3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide
SMILESCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(OC)ccc21.[H]/N=C(\C)N
InChIInChI=1S/C25H23N3O3.C2H6N2/c1-3-4-11-28-14-19(17-12-15(31-2)9-10-21(17)28)23-22(24(29)27-25(23)30)18-13-26-20-8-6-5-7-16(18)20;1-2(3)4/h5-10,12-14,26H,3-4,11H2,1-2H3,(H,27,29,30);1H3,(H3,3,4)
InChIKeyBEYKIVLLKIQCQF-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.44
Rot. Bonds6

About 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide

3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide (PubChem CID 145482206) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide.

Molecular Properties

Compound Name3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide
PubChem CID145482206
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide
SMILESCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(OC)ccc21.[H]/N=C(\C)N
InChIInChI=1S/C25H23N3O3.C2H6N2/c1-3-4-11-28-14-19(17-12-15(31-2)9-10-21(17)28)23-22(24(29)27-25(23)30)18-13-26-20-8-6-5-7-16(18)20;1-2(3)4/h5-10,12-14,26H,3-4,11H2,1-2H3,(H,27,29,30);1H3,(H3,3,4)
InChIKeyBEYKIVLLKIQCQF-UHFFFAOYSA-N
XLogP4.44
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1H-indol-3-yl)-4-[5-methoxy-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione
CID 22410625
3-(1H-indol-3-yl)-4-[5-methoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 15106759
3-[1-[3-(dimethylamino)-2-methoxypropyl]-5-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410145
3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22410276
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]pyrrole-2,5-dione
CID 25028895
3-[1-(2-aminoethyl)-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410386
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
3-[1-(3-ethoxy-2-hydroxypropyl)-6-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409750
3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409210
3-[6-hydroxy-1-[3-(methylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410250
5-[1-(2-hydroxyethyl)-5-methoxyindol-3-yl]-4-(1H-indol-3-yl)-6H-oxazin-3-one
CID 71054630

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide?
The IUPAC name of 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide (CID 145482206) is 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide.
What is the SMILES notation for 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide?
The canonical SMILES for 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide is CCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(OC)ccc21.[H]/N=C(\C)N.
What is the InChIKey of 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide?
The InChIKey is BEYKIVLLKIQCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3.C2H6N2/c1-3-4-11-28-14-19(17-12-15(31-2)9-10-21(17)28)23-22(24(29)27-25(23)30)18-13-26-20-8-6-5-7-16(18)20;1-2(3)4/h5-10,12-14,26H,3-4,11H2,1-2H3,(H,27,29,30);1H3,(H3,3,4).
What are the key properties of 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide?
3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide has a molecular weight of 471.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide is sourced from PubChem (CID 145482206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).