1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile

C23H15N3O4 — CID 91689565

IUPAC1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile
SMILESCc1ccc(-c2ccc(/C=C/C(=O)n3cc(C#N)c4ccccc43)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O4/c1-15-6-9-19(21(12-15)26(28)29)22-10-7-17(30-22)8-11-23(27)25-14-16(13-24)18-4-2-3-5-20(18)25/h2-12,14H,1H3/b11-8+
InChIKeyCYXCPHLBNSSZBV-DHZHZOJOSA-N
MW397.39 g/mol
LogP5.34
Rot. Bonds4

About 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile

1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile (PubChem CID 91689565) has the molecular formula C23H15N3O4 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile
PubChem CID91689565
Molecular FormulaC23H15N3O4
Molecular Weight397.39 g/mol
Exact Mass397.11
IUPAC Name1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile
SMILESCc1ccc(-c2ccc(/C=C/C(=O)n3cc(C#N)c4ccccc43)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O4/c1-15-6-9-19(21(12-15)26(28)29)22-10-7-17(30-22)8-11-23(27)25-14-16(13-24)18-4-2-3-5-20(18)25/h2-12,14H,1H3/b11-8+
InChIKeyCYXCPHLBNSSZBV-DHZHZOJOSA-N
XLogP5.34
TPSA102.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
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'}

Analyze 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile 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 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile?
The IUPAC name of 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile (CID 91689565) is 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile?
The canonical SMILES for 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile is Cc1ccc(-c2ccc(/C=C/C(=O)n3cc(C#N)c4ccccc43)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile?
The InChIKey is CYXCPHLBNSSZBV-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H15N3O4/c1-15-6-9-19(21(12-15)26(28)29)22-10-7-17(30-22)8-11-23(27)25-14-16(13-24)18-4-2-3-5-20(18)25/h2-12,14H,1H3/b11-8+.
What are the key properties of 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile?
1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile has a molecular weight of 397.39 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile is sourced from PubChem (CID 91689565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).