2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate

C27H33ClF2N3O7PS — CID 89105688

IUPAC2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate
SMILESC=c1[nH]c2c(OCCC(F)(F)N(CC)CCOP(=O)(O)O)ccc(-c3cccc(S(=O)(=O)CC)c3)c2/c1=C/C(Cl)=C\N
InChIInChI=1S/C27H33ClF2N3O7PS/c1-4-33(12-14-40-41(34,35)36)27(29,30)11-13-39-24-10-9-22(19-7-6-8-21(15-19)42(37,38)5-2)25-23(16-20(28)17-31)18(3)32-26(24)25/h6-10,15-17,32H,3-5,11-14,31H2,1-2H3,(H2,34,35,36)/b20-17+,23-16+
InChIKeySOJDNZNXHAMHSP-YVQSAENOSA-N
MW648.07 g/mol
LogP3.65
Rot. Bonds14

About 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate

2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate (PubChem CID 89105688) has the molecular formula C27H33ClF2N3O7PS and a molecular weight of 648.07 g/mol. Its IUPAC name is 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate
PubChem CID89105688
Molecular FormulaC27H33ClF2N3O7PS
Molecular Weight648.07 g/mol
Exact Mass647.14
IUPAC Name2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate
SMILESC=c1[nH]c2c(OCCC(F)(F)N(CC)CCOP(=O)(O)O)ccc(-c3cccc(S(=O)(=O)CC)c3)c2/c1=C/C(Cl)=C\N
InChIInChI=1S/C27H33ClF2N3O7PS/c1-4-33(12-14-40-41(34,35)36)27(29,30)11-13-39-24-10-9-22(19-7-6-8-21(15-19)42(37,38)5-2)25-23(16-20(28)17-31)18(3)32-26(24)25/h6-10,15-17,32H,3-5,11-14,31H2,1-2H3,(H2,34,35,36)/b20-17+,23-16+
InChIKeySOJDNZNXHAMHSP-YVQSAENOSA-N
XLogP3.65
TPSA155.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.07
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate (CID 89105688) is 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate is C=c1[nH]c2c(OCCC(F)(F)N(CC)CCOP(=O)(O)O)ccc(-c3cccc(S(=O)(=O)CC)c3)c2/c1=C/C(Cl)=C\N.
What is the InChIKey of 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate?
The InChIKey is SOJDNZNXHAMHSP-YVQSAENOSA-N. The full InChI is InChI=1S/C27H33ClF2N3O7PS/c1-4-33(12-14-40-41(34,35)36)27(29,30)11-13-39-24-10-9-22(19-7-6-8-21(15-19)42(37,38)5-2)25-23(16-20(28)17-31)18(3)32-26(24)25/h6-10,15-17,32H,3-5,11-14,31H2,1-2H3,(H2,34,35,36)/b20-17+,23-16+.
What are the key properties of 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate?
2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate has a molecular weight of 648.07 g/mol, XLogP of 3.65, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(3Z)-3-[(E)-3-amino-2-chloroprop-2-enylidene]-4-(3-ethylsulfonylphenyl)-2-methylidene-1H-indol-7-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 89105688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).