3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C27H28N4O3 — CID 22410556

IUPAC3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccc(O)cc21
InChIInChI=1S/C27H28N4O3/c1-3-30(4-2)12-7-13-31-16-21(19-11-10-17(32)14-23(19)31)25-24(26(33)29-27(25)34)20-15-28-22-9-6-5-8-18(20)22/h5-6,8-11,14-16,28,32H,3-4,7,12-13H2,1-2H3,(H,29,33,34)
InChIKeyYJEVMUUCUHWSSP-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.13
Rot. Bonds8

About 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22410556) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22410556
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccc(O)cc21
InChIInChI=1S/C27H28N4O3/c1-3-30(4-2)12-7-13-31-16-21(19-11-10-17(32)14-23(19)31)25-24(26(33)29-27(25)34)20-15-28-22-9-6-5-8-18(20)22/h5-6,8-11,14-16,28,32H,3-4,7,12-13H2,1-2H3,(H,29,33,34)
InChIKeyYJEVMUUCUHWSSP-UHFFFAOYSA-N
XLogP4.13
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
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-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22410556) is 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccc(O)cc21.
What is the InChIKey of 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is YJEVMUUCUHWSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-30(4-2)12-7-13-31-16-21(19-11-10-17(32)14-23(19)31)25-24(26(33)29-27(25)34)20-15-28-22-9-6-5-8-18(20)22/h5-6,8-11,14-16,28,32H,3-4,7,12-13H2,1-2H3,(H,29,33,34).
What are the key properties of 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 456.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(diethylamino)propyl]-6-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22410556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).