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

C20H10ClN3O4 — CID 91689495

IUPAC1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c2ccccc12
InChIInChI=1S/C20H10ClN3O4/c21-16-6-5-13(24(26)27)9-15(16)18-7-8-19(28-18)20(25)23-11-12(10-22)14-3-1-2-4-17(14)23/h1-9,11H
InChIKeyYAPYXBDMNAPEOS-UHFFFAOYSA-N
MW391.77 g/mol
LogP5.02
Rot. Bonds3

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

1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile (PubChem CID 91689495) has the molecular formula C20H10ClN3O4 and a molecular weight of 391.77 g/mol. Its IUPAC name is 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
PubChem CID91689495
Molecular FormulaC20H10ClN3O4
Molecular Weight391.77 g/mol
Exact Mass391.04
IUPAC Name1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c2ccccc12
InChIInChI=1S/C20H10ClN3O4/c21-16-6-5-13(24(26)27)9-15(16)18-7-8-19(28-18)20(25)23-11-12(10-22)14-3-1-2-4-17(14)23/h1-9,11H
InChIKeyYAPYXBDMNAPEOS-UHFFFAOYSA-N
XLogP5.02
TPSA102.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.77
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 4870620
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide
CID 4897240
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-(4-methyl-3-nitrophenyl)furan-2-carboxamide
CID 4900421
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4970007
1-[5-(2-fluorophenyl)-2-furoyl]-1H-indole-3-carbonitrile
CID 91689468
1-[5-(4-fluorophenyl)-2-furoyl]-1H-indole-3-carbonitrile
CID 91689475
1-[5-(3-Chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817346
[5-(3-Chloro-4-fluorophenyl)furan-2-yl]-[3-(hydroxymethyl)indol-1-yl]methanone
CID 100817349
1-[5-(3-Chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817350
Methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate
CID 100817353
1-[5-(3-Chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxamide
CID 100817357
(5-Nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone
CID 46704822

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile?
The IUPAC name of 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile (CID 91689495) is 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile?
The canonical SMILES for 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile is N#Cc1cn(C(=O)c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c2ccccc12.
What is the InChIKey of 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile?
The InChIKey is YAPYXBDMNAPEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClN3O4/c21-16-6-5-13(24(26)27)9-15(16)18-7-8-19(28-18)20(25)23-11-12(10-22)14-3-1-2-4-17(14)23/h1-9,11H.
What are the key properties of 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile?
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile has a molecular weight of 391.77 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile is sourced from PubChem (CID 91689495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).