3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione

C26H24N4O4 — CID 150234011

IUPAC3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione
SMILESC=CC(=O)N1CCN(c2ccc(OC)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIInChI=1S/C26H24N4O4/c1-3-22(31)30-12-10-29(11-13-30)16-8-9-21(34-2)18(14-16)23-24(26(33)28-25(23)32)19-15-27-20-7-5-4-6-17(19)20/h3-9,14-15,27H,1,10-13H2,2H3,(H,28,32,33)
InChIKeyFWCHGKLDDYQHHT-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.58
Rot. Bonds5

About 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione (PubChem CID 150234011) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione
PubChem CID150234011
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione
SMILESC=CC(=O)N1CCN(c2ccc(OC)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIInChI=1S/C26H24N4O4/c1-3-22(31)30-12-10-29(11-13-30)16-8-9-21(34-2)18(14-16)23-24(26(33)28-25(23)32)19-15-27-20-7-5-4-6-17(19)20/h3-9,14-15,27H,1,10-13H2,2H3,(H,28,32,33)
InChIKeyFWCHGKLDDYQHHT-UHFFFAOYSA-N
XLogP2.58
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione (CID 150234011) is 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione is C=CC(=O)N1CCN(c2ccc(OC)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione?
The InChIKey is FWCHGKLDDYQHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-3-22(31)30-12-10-29(11-13-30)16-8-9-21(34-2)18(14-16)23-24(26(33)28-25(23)32)19-15-27-20-7-5-4-6-17(19)20/h3-9,14-15,27H,1,10-13H2,2H3,(H,28,32,33).
What are the key properties of 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione has a molecular weight of 456.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 150234011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).