methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate

C21H21F2N3O3 — CID 171078351

IUPACmethyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(C)(C)C(=O)OC)ccc1F
InChIInChI=1S/C21H21F2N3O3/c1-21(2,20(27)28-3)10-14-12-6-7-26-17(12)9-16(23)18(14)29-11-4-5-15(22)13(8-11)19(24)25/h4-9,26H,10H2,1-3H3,(H3,24,25)
InChIKeyUZYRNYZDVPCYRU-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.26
Rot. Bonds6

About methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate

methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate (PubChem CID 171078351) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate
PubChem CID171078351
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Namemethyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(C)(C)C(=O)OC)ccc1F
InChIInChI=1S/C21H21F2N3O3/c1-21(2,20(27)28-3)10-14-12-6-7-26-17(12)9-16(23)18(14)29-11-4-5-15(22)13(8-11)19(24)25/h4-9,26H,10H2,1-3H3,(H3,24,25)
InChIKeyUZYRNYZDVPCYRU-UHFFFAOYSA-N
XLogP4.26
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate (CID 171078351) is methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate is [H]/N=C(\N)c1cc(Oc2c(F)cc3[nH]ccc3c2CC(C)(C)C(=O)OC)ccc1F.
What is the InChIKey of methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate?
The InChIKey is UZYRNYZDVPCYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-21(2,20(27)28-3)10-14-12-6-7-26-17(12)9-16(23)18(14)29-11-4-5-15(22)13(8-11)19(24)25/h4-9,26H,10H2,1-3H3,(H3,24,25).
What are the key properties of methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate?
methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate has a molecular weight of 401.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-carbamimidoyl-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 171078351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).