6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid

C21H18FN3O6 — CID 87799565

IUPAC6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid
SMILESCOC(=O)N(C)Cc1ccc(-c2[nH]c3cc(F)cc(C(=O)O)c3c2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C21H18FN3O6/c1-24(21(28)31-2)11-12-3-5-13(6-4-12)19-15(7-8-25(29)30)18-16(20(26)27)9-14(22)10-17(18)23-19/h3-10,23H,11H2,1-2H3,(H,26,27)/b8-7+
InChIKeyOKKUVCYGLIILHJ-BQYQJAHWSA-N
MW427.39 g/mol
LogP4.12
Rot. Bonds6

About 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid

6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid (PubChem CID 87799565) has the molecular formula C21H18FN3O6 and a molecular weight of 427.39 g/mol. Its IUPAC name is 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid
PubChem CID87799565
Molecular FormulaC21H18FN3O6
Molecular Weight427.39 g/mol
Exact Mass427.12
IUPAC Name6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid
SMILESCOC(=O)N(C)Cc1ccc(-c2[nH]c3cc(F)cc(C(=O)O)c3c2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C21H18FN3O6/c1-24(21(28)31-2)11-12-3-5-13(6-4-12)19-15(7-8-25(29)30)18-16(20(26)27)9-14(22)10-17(18)23-19/h3-10,23H,11H2,1-2H3,(H,26,27)/b8-7+
InChIKeyOKKUVCYGLIILHJ-BQYQJAHWSA-N
XLogP4.12
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid?
The IUPAC name of 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid (CID 87799565) is 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid is COC(=O)N(C)Cc1ccc(-c2[nH]c3cc(F)cc(C(=O)O)c3c2/C=C/[N+](=O)[O-])cc1.
What is the InChIKey of 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid?
The InChIKey is OKKUVCYGLIILHJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H18FN3O6/c1-24(21(28)31-2)11-12-3-5-13(6-4-12)19-15(7-8-25(29)30)18-16(20(26)27)9-14(22)10-17(18)23-19/h3-10,23H,11H2,1-2H3,(H,26,27)/b8-7+.
What are the key properties of 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid?
6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid has a molecular weight of 427.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 87799565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).