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

C25H21N5O5 — CID 146266925

IUPAC3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione
SMILESC=CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIInChI=1S/C25H21N5O5/c1-2-21(31)29-11-9-28(10-12-29)15-7-8-20(30(34)35)17(13-15)22-23(25(33)27-24(22)32)18-14-26-19-6-4-3-5-16(18)19/h2-8,13-14,26H,1,9-12H2,(H,27,32,33)
InChIKeyNFOCQUAETSVAIY-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.48
Rot. Bonds5

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

3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione (PubChem CID 146266925) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione
PubChem CID146266925
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione
SMILESC=CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIInChI=1S/C25H21N5O5/c1-2-21(31)29-11-9-28(10-12-29)15-7-8-20(30(34)35)17(13-15)22-23(25(33)27-24(22)32)18-14-26-19-6-4-3-5-16(18)19/h2-8,13-14,26H,1,9-12H2,(H,27,32,33)
InChIKeyNFOCQUAETSVAIY-UHFFFAOYSA-N
XLogP2.48
TPSA128.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione (CID 146266925) is 3-(1H-indol-3-yl)-4-[2-nitro-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-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione is C=CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione?
The InChIKey is NFOCQUAETSVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-2-21(31)29-11-9-28(10-12-29)15-7-8-20(30(34)35)17(13-15)22-23(25(33)27-24(22)32)18-14-26-19-6-4-3-5-16(18)19/h2-8,13-14,26H,1,9-12H2,(H,27,32,33).
What are the key properties of 3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione has a molecular weight of 471.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[2-nitro-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 146266925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).