5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide

C21H15ClFN3O4 — CID 4870620

IUPAC5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccc(F)cc12)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C21H15ClFN3O4/c22-17-10-14(26(28)29)2-3-15(17)19-5-6-20(30-19)21(27)24-8-7-12-11-25-18-4-1-13(23)9-16(12)18/h1-6,9-11,25H,7-8H2,(H,24,27)
InChIKeyQGVYZORSFZJEIP-UHFFFAOYSA-N
MW427.82 g/mol
LogP5.10
Rot. Bonds6

About 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide

5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide (PubChem CID 4870620) has the molecular formula C21H15ClFN3O4 and a molecular weight of 427.82 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide
PubChem CID4870620
Molecular FormulaC21H15ClFN3O4
Molecular Weight427.82 g/mol
Exact Mass427.07
IUPAC Name5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccc(F)cc12)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C21H15ClFN3O4/c22-17-10-14(26(28)29)2-3-15(17)19-5-6-20(30-19)21(27)24-8-7-12-11-25-18-4-1-13(23)9-16(12)18/h1-6,9-11,25H,7-8H2,(H,24,27)
InChIKeyQGVYZORSFZJEIP-UHFFFAOYSA-N
XLogP5.10
TPSA101.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.82
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide (CID 4870620) is 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide is O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide?
The InChIKey is QGVYZORSFZJEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4/c22-17-10-14(26(28)29)2-3-15(17)19-5-6-20(30-19)21(27)24-8-7-12-11-25-18-4-1-13(23)9-16(12)18/h1-6,9-11,25H,7-8H2,(H,24,27).
What are the key properties of 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide?
5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide has a molecular weight of 427.82 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 4870620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).