1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde

C20H11ClN2O5 — CID 100817588

IUPAC1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
SMILESO=Cc1cn(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c2ccccc12
InChIInChI=1S/C20H11ClN2O5/c21-16-9-13(23(26)27)5-6-15(16)18-7-8-19(28-18)20(25)22-10-12(11-24)14-3-1-2-4-17(14)22/h1-11H
InChIKeySLZMGAWKSGUTOF-UHFFFAOYSA-N
MW394.77 g/mol
LogP4.96
Rot. Bonds4

About 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde

1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde (PubChem CID 100817588) has the molecular formula C20H11ClN2O5 and a molecular weight of 394.77 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
PubChem CID100817588
Molecular FormulaC20H11ClN2O5
Molecular Weight394.77 g/mol
Exact Mass394.04
IUPAC Name1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
SMILESO=Cc1cn(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c2ccccc12
InChIInChI=1S/C20H11ClN2O5/c21-16-9-13(23(26)27)5-6-15(16)18-7-8-19(28-18)20(25)22-10-12(11-24)14-3-1-2-4-17(14)22/h1-11H
InChIKeySLZMGAWKSGUTOF-UHFFFAOYSA-N
XLogP4.96
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817457
[5-(2-chloro-5-nitrophenyl)furan-2-yl]-[3-(hydroxymethyl)indol-1-yl]methanone
CID 100817570
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495
1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817550
1-[5-(4-bromo-2-chlorophenyl)furan-2-carbonyl]indole-3-carboxamide
CID 100817444
5-(2-chloro-4-nitrophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]furan-2-carboxamide
CID 135648369
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde
CID 99971310
2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817553
5-(2-chloro-4-nitrophenyl)-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 9075068
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
1-[5-(3,5-dichlorophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689506

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde?
The IUPAC name of 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde (CID 100817588) is 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde is O=Cc1cn(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c2ccccc12.
What is the InChIKey of 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde?
The InChIKey is SLZMGAWKSGUTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O5/c21-16-9-13(23(26)27)5-6-15(16)18-7-8-19(28-18)20(25)22-10-12(11-24)14-3-1-2-4-17(14)22/h1-11H.
What are the key properties of 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde?
1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde has a molecular weight of 394.77 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde is sourced from PubChem (CID 100817588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).