4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one

C52H55N3O4 — CID 71366675

IUPAC4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one
SMILESCCCCCCCCn1c(-c2ccccc2)c(C2(c3c(-c4ccccc4)n(CCCCCCCC)c4ccccc34)OC(=O)c3cccc([N+](=O)[O-])c32)c2ccccc21
InChIInChI=1S/C52H55N3O4/c1-3-5-7-9-11-23-36-53-43-33-21-19-30-40(43)47(49(53)38-26-15-13-16-27-38)52(46-42(51(56)59-52)32-25-35-45(46)55(57)58)48-41-31-20-22-34-44(41)54(37-24-12-10-8-6-4-2)50(48)39-28-17-14-18-29-39/h13-22,25-35H,3-12,23-24,36-37H2,1-2H3
InChIKeySWOPYEHUBHCBKV-UHFFFAOYSA-N
MW786.03 g/mol
LogP14.02
Rot. Bonds19

About 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one

4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one (PubChem CID 71366675) has the molecular formula C52H55N3O4 and a molecular weight of 786.03 g/mol. Its IUPAC name is 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one
PubChem CID71366675
Molecular FormulaC52H55N3O4
Molecular Weight786.03 g/mol
Exact Mass785.42
IUPAC Name4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one
SMILESCCCCCCCCn1c(-c2ccccc2)c(C2(c3c(-c4ccccc4)n(CCCCCCCC)c4ccccc34)OC(=O)c3cccc([N+](=O)[O-])c32)c2ccccc21
InChIInChI=1S/C52H55N3O4/c1-3-5-7-9-11-23-36-53-43-33-21-19-30-40(43)47(49(53)38-26-15-13-16-27-38)52(46-42(51(56)59-52)32-25-35-45(46)55(57)58)48-41-31-20-22-34-44(41)54(37-24-12-10-8-6-4-2)50(48)39-28-17-14-18-29-39/h13-22,25-35H,3-12,23-24,36-37H2,1-2H3
InChIKeySWOPYEHUBHCBKV-UHFFFAOYSA-N
XLogP14.02
TPSA79.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.03
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one (CID 71366675) is 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one is CCCCCCCCn1c(-c2ccccc2)c(C2(c3c(-c4ccccc4)n(CCCCCCCC)c4ccccc34)OC(=O)c3cccc([N+](=O)[O-])c32)c2ccccc21.
What is the InChIKey of 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one?
The InChIKey is SWOPYEHUBHCBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N3O4/c1-3-5-7-9-11-23-36-53-43-33-21-19-30-40(43)47(49(53)38-26-15-13-16-27-38)52(46-42(51(56)59-52)32-25-35-45(46)55(57)58)48-41-31-20-22-34-44(41)54(37-24-12-10-8-6-4-2)50(48)39-28-17-14-18-29-39/h13-22,25-35H,3-12,23-24,36-37H2,1-2H3.
What are the key properties of 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one?
4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 786.03 g/mol, XLogP of 14.02, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 71366675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).