2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate

C31H41Cl2FN4O5 — CID 166155286

IUPAC2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
SMILESCC(N)(F)C(=O)O.CCOC(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)cc2n1CCN1CCNCC1
InChIInChI=1S/C28H35Cl2N3O3.C3H6FNO2/c1-4-35-28(34)27-24(6-5-15-36-22-16-19(2)26(30)20(3)17-22)23-8-7-21(29)18-25(23)33(27)14-13-32-11-9-31-10-12-32;1-3(4,5)2(6)7/h7-8,16-18,31H,4-6,9-15H2,1-3H3;5H2,1H3,(H,6,7)
InChIKeyHTJXZUBBURWIFM-UHFFFAOYSA-N
MW639.60 g/mol
LogP5.37
Rot. Bonds11

About 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate

2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate (PubChem CID 166155286) has the molecular formula C31H41Cl2FN4O5 and a molecular weight of 639.60 g/mol. Its IUPAC name is 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate.

Molecular Properties

Compound Name2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
PubChem CID166155286
Molecular FormulaC31H41Cl2FN4O5
Molecular Weight639.60 g/mol
Exact Mass638.24
IUPAC Name2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
SMILESCC(N)(F)C(=O)O.CCOC(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)cc2n1CCN1CCNCC1
InChIInChI=1S/C28H35Cl2N3O3.C3H6FNO2/c1-4-35-28(34)27-24(6-5-15-36-22-16-19(2)26(30)20(3)17-22)23-8-7-21(29)18-25(23)33(27)14-13-32-11-9-31-10-12-32;1-3(4,5)2(6)7/h7-8,16-18,31H,4-6,9-15H2,1-3H3;5H2,1H3,(H,6,7)
InChIKeyHTJXZUBBURWIFM-UHFFFAOYSA-N
XLogP5.37
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?
The IUPAC name of 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate (CID 166155286) is 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate.
What is the SMILES notation for 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?
The canonical SMILES for 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate is CC(N)(F)C(=O)O.CCOC(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)cc2n1CCN1CCNCC1.
What is the InChIKey of 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?
The InChIKey is HTJXZUBBURWIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O3.C3H6FNO2/c1-4-35-28(34)27-24(6-5-15-36-22-16-19(2)26(30)20(3)17-22)23-8-7-21(29)18-25(23)33(27)14-13-32-11-9-31-10-12-32;1-3(4,5)2(6)7/h7-8,16-18,31H,4-6,9-15H2,1-3H3;5H2,1H3,(H,6,7).
What are the key properties of 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?
2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate has a molecular weight of 639.60 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-fluoropropanoic acid;ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate is sourced from PubChem (CID 166155286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).