methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

C39H36FN5O6S2 — CID 146315756

IUPACmethyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cc(OC)cc2c1ccn2CCNC(=O)c1nccs1
InChIInChI=1S/C39H36FN5O6S2/c1-22(2)33-34(29-20-25(50-4)21-31-27(29)10-14-44(31)16-12-41-37(46)38-42-13-17-52-38)36(39(47)51-5)43-35(33)30-18-24(40)19-32-28(30)11-15-45(32)53(48,49)26-8-6-23(3)7-9-26/h6-11,13-15,17-22,43H,12,16H2,1-5H3,(H,41,46)
InChIKeyZGULXUZSPAIOIU-UHFFFAOYSA-N
MW753.88 g/mol
LogP7.75
Rot. Bonds11

About methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (PubChem CID 146315756) has the molecular formula C39H36FN5O6S2 and a molecular weight of 753.88 g/mol. Its IUPAC name is methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
PubChem CID146315756
Molecular FormulaC39H36FN5O6S2
Molecular Weight753.88 g/mol
Exact Mass753.21
IUPAC Namemethyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cc(OC)cc2c1ccn2CCNC(=O)c1nccs1
InChIInChI=1S/C39H36FN5O6S2/c1-22(2)33-34(29-20-25(50-4)21-31-27(29)10-14-44(31)16-12-41-37(46)38-42-13-17-52-38)36(39(47)51-5)43-35(33)30-18-24(40)19-32-28(30)11-15-45(32)53(48,49)26-8-6-23(3)7-9-26/h6-11,13-15,17-22,43H,12,16H2,1-5H3,(H,41,46)
InChIKeyZGULXUZSPAIOIU-UHFFFAOYSA-N
XLogP7.75
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (CID 146315756) is methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cc(OC)cc2c1ccn2CCNC(=O)c1nccs1.
What is the InChIKey of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The InChIKey is ZGULXUZSPAIOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN5O6S2/c1-22(2)33-34(29-20-25(50-4)21-31-27(29)10-14-44(31)16-12-41-37(46)38-42-13-17-52-38)36(39(47)51-5)43-35(33)30-18-24(40)19-32-28(30)11-15-45(32)53(48,49)26-8-6-23(3)7-9-26/h6-11,13-15,17-22,43H,12,16H2,1-5H3,(H,41,46).
What are the key properties of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate has a molecular weight of 753.88 g/mol, XLogP of 7.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 146315756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).