methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate

C33H19ClF2N2O4S2 — CID 156685913

IUPACmethyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate
SMILES[C-]#[N+]c1sccc1-c1c(-c2cccc(-c3ccc(C(=O)OC)cc3Cl)c2)n(S(=O)(=O)c2ccc(F)cc2)c2ccc(F)cc12
InChIInChI=1S/C33H19ClF2N2O4S2/c1-37-32-26(14-15-43-32)30-27-18-23(36)9-13-29(27)38(44(40,41)24-10-7-22(35)8-11-24)31(30)20-5-3-4-19(16-20)25-12-6-21(17-28(25)34)33(39)42-2/h3-18H,2H3
InChIKeyKCGOUZTZFMBICE-UHFFFAOYSA-N
MW645.11 g/mol
LogP9.21
Rot. Bonds6

About methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate

methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate (PubChem CID 156685913) has the molecular formula C33H19ClF2N2O4S2 and a molecular weight of 645.11 g/mol. Its IUPAC name is methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate
PubChem CID156685913
Molecular FormulaC33H19ClF2N2O4S2
Molecular Weight645.11 g/mol
Exact Mass644.04
IUPAC Namemethyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate
SMILES[C-]#[N+]c1sccc1-c1c(-c2cccc(-c3ccc(C(=O)OC)cc3Cl)c2)n(S(=O)(=O)c2ccc(F)cc2)c2ccc(F)cc12
InChIInChI=1S/C33H19ClF2N2O4S2/c1-37-32-26(14-15-43-32)30-27-18-23(36)9-13-29(27)38(44(40,41)24-10-7-22(35)8-11-24)31(30)20-5-3-4-19(16-20)25-12-6-21(17-28(25)34)33(39)42-2/h3-18H,2H3
InChIKeyKCGOUZTZFMBICE-UHFFFAOYSA-N
XLogP9.21
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate (CID 156685913) is methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate is [C-]#[N+]c1sccc1-c1c(-c2cccc(-c3ccc(C(=O)OC)cc3Cl)c2)n(S(=O)(=O)c2ccc(F)cc2)c2ccc(F)cc12.
What is the InChIKey of methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate?
The InChIKey is KCGOUZTZFMBICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19ClF2N2O4S2/c1-37-32-26(14-15-43-32)30-27-18-23(36)9-13-29(27)38(44(40,41)24-10-7-22(35)8-11-24)31(30)20-5-3-4-19(16-20)25-12-6-21(17-28(25)34)33(39)42-2/h3-18H,2H3.
What are the key properties of methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate?
methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate has a molecular weight of 645.11 g/mol, XLogP of 9.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate is sourced from PubChem (CID 156685913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).