[6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate

C22H20FN3O6 — CID 174533867

IUPAC[6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate
SMILESCOC(=O)N(C)Cc1ccc(-c2[nH]c3cc(F)cc(OC(C)=O)c3c2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C22H20FN3O6/c1-13(27)32-19-11-16(23)10-18-20(19)17(8-9-26(29)30)21(24-18)15-6-4-14(5-7-15)12-25(2)22(28)31-3/h4-11,24H,12H2,1-3H3/b9-8+
InChIKeyXOAXDTDBPFJWAY-CMDGGOBGSA-N
MW441.42 g/mol
LogP4.34
Rot. Bonds6

About [6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate

[6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate (PubChem CID 174533867) has the molecular formula C22H20FN3O6 and a molecular weight of 441.42 g/mol. Its IUPAC name is [6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate.

Molecular Properties

Compound Name[6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate
PubChem CID174533867
Molecular FormulaC22H20FN3O6
Molecular Weight441.42 g/mol
Exact Mass441.13
IUPAC Name[6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate
SMILESCOC(=O)N(C)Cc1ccc(-c2[nH]c3cc(F)cc(OC(C)=O)c3c2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C22H20FN3O6/c1-13(27)32-19-11-16(23)10-18-20(19)17(8-9-26(29)30)21(24-18)15-6-4-14(5-7-15)12-25(2)22(28)31-3/h4-11,24H,12H2,1-3H3/b9-8+
InChIKeyXOAXDTDBPFJWAY-CMDGGOBGSA-N
XLogP4.34
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid
CID 87799565
4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole
CID 6288139
methyl N-[(4-hydroxyphenyl)methyl]-N-methylcarbamate
CID 61044601
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
(2,3,5,6-tetrafluorophenyl) 8-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]-8-oxooctanoate
CID 171814408
methyl N-methyl-N-[(4-propylphenyl)methyl]carbamate
CID 115190601
methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate
CID 141136927
methyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 115190583
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 94010767
methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
CID 176684196
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate?
The IUPAC name of [6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate (CID 174533867) is [6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate.
What is the SMILES notation for [6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate?
The canonical SMILES for [6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate is COC(=O)N(C)Cc1ccc(-c2[nH]c3cc(F)cc(OC(C)=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-indol-4-yl] acetate?
The InChIKey is XOAXDTDBPFJWAY-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20FN3O6/c1-13(27)32-19-11-16(23)10-18-20(19)17(8-9-26(29)30)21(24-18)15-6-4-14(5-7-15)12-25(2)22(28)31-3/h4-11,24H,12H2,1-3H3/b9-8+.
What are the key properties of [6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate?
[6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate has a molecular weight of 441.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-indol-4-yl] acetate is sourced from PubChem (CID 174533867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).