1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile

C21H13N3O5 — CID 91689497

IUPAC1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C(=O)n3cc(C#N)c4ccccc43)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H13N3O5/c1-28-19-7-6-13(10-17(19)24(26)27)18-8-9-20(29-18)21(25)23-12-14(11-22)15-4-2-3-5-16(15)23/h2-10,12H,1H3
InChIKeyLLFQVJGSRLLFEB-UHFFFAOYSA-N
MW387.35 g/mol
LogP4.38
Rot. Bonds4

About 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile

1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile (PubChem CID 91689497) has the molecular formula C21H13N3O5 and a molecular weight of 387.35 g/mol. Its IUPAC name is 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
PubChem CID91689497
Molecular FormulaC21H13N3O5
Molecular Weight387.35 g/mol
Exact Mass387.09
IUPAC Name1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C(=O)n3cc(C#N)c4ccccc43)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H13N3O5/c1-28-19-7-6-13(10-17(19)24(26)27)18-8-9-20(29-18)21(25)23-12-14(11-22)15-4-2-3-5-16(15)23/h2-10,12H,1H3
InChIKeyLLFQVJGSRLLFEB-UHFFFAOYSA-N
XLogP4.38
TPSA111.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]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

Related Compounds

1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495
1-(4-methoxy-3-nitrobenzoyl)indole-3-carbohydrazide
CID 91690734
1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817550
1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817457
1-[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]indole-3-carbonitrile
CID 91689565
[5-(2-chloro-5-nitrophenyl)furan-2-yl]-[3-(hydroxymethyl)indol-1-yl]methanone
CID 100817570
1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817588
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-(3-fluoro-4-phenoxybenzoyl)indole-3-carbonitrile
CID 91689562
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile?
The IUPAC name of 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile (CID 91689497) is 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile?
The canonical SMILES for 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile is COc1ccc(-c2ccc(C(=O)n3cc(C#N)c4ccccc43)o2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile?
The InChIKey is LLFQVJGSRLLFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O5/c1-28-19-7-6-13(10-17(19)24(26)27)18-8-9-20(29-18)21(25)23-12-14(11-22)15-4-2-3-5-16(15)23/h2-10,12H,1H3.
What are the key properties of 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile?
1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile has a molecular weight of 387.35 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile is sourced from PubChem (CID 91689497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).