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

C22H18FN3O4 — CID 4897240

IUPACN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCc1cc(-c2cccc([N+](=O)[O-])c2)oc1C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H18FN3O4/c1-13-9-20(14-3-2-4-17(10-14)26(28)29)30-21(13)22(27)24-8-7-15-12-25-19-6-5-16(23)11-18(15)19/h2-6,9-12,25H,7-8H2,1H3,(H,24,27)
InChIKeyYDGVQBFXPZDPLW-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.76
Rot. Bonds6

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

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 4897240) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID4897240
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCc1cc(-c2cccc([N+](=O)[O-])c2)oc1C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H18FN3O4/c1-13-9-20(14-3-2-4-17(10-14)26(28)29)30-21(13)22(27)24-8-7-15-12-25-19-6-5-16(23)11-18(15)19/h2-6,9-12,25H,7-8H2,1H3,(H,24,27)
InChIKeyYDGVQBFXPZDPLW-UHFFFAOYSA-N
XLogP4.76
TPSA101.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.76
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 N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide (CID 4897240) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide is Cc1cc(-c2cccc([N+](=O)[O-])c2)oc1C(=O)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is YDGVQBFXPZDPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-13-9-20(14-3-2-4-17(10-14)26(28)29)30-21(13)22(27)24-8-7-15-12-25-19-6-5-16(23)11-18(15)19/h2-6,9-12,25H,7-8H2,1H3,(H,24,27).
What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide?
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 4897240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).