ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate

C37H35F2N5O4S — CID 67640657

IUPACethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C37H35F2N5O4S/c1-2-48-37(47)29-7-5-17-40-35(29)49-23-32(42-34(45)31-22-26-6-3-4-8-30(26)41-31)36(46)44-20-18-43(19-21-44)33(24-9-13-27(38)14-10-24)25-11-15-28(39)16-12-25/h3-17,22,32-33,41H,2,18-21,23H2,1H3,(H,42,45)/t32-/m0/s1
InChIKeyUELPNYQVIUKPEJ-YTTGMZPUSA-N
MW683.78 g/mol
LogP5.84
Rot. Bonds11

About ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate

ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate (PubChem CID 67640657) has the molecular formula C37H35F2N5O4S and a molecular weight of 683.78 g/mol. Its IUPAC name is ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate
PubChem CID67640657
Molecular FormulaC37H35F2N5O4S
Molecular Weight683.78 g/mol
Exact Mass683.24
IUPAC Nameethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C37H35F2N5O4S/c1-2-48-37(47)29-7-5-17-40-35(29)49-23-32(42-34(45)31-22-26-6-3-4-8-30(26)41-31)36(46)44-20-18-43(19-21-44)33(24-9-13-27(38)14-10-24)25-11-15-28(39)16-12-25/h3-17,22,32-33,41H,2,18-21,23H2,1H3,(H,42,45)/t32-/m0/s1
InChIKeyUELPNYQVIUKPEJ-YTTGMZPUSA-N
XLogP5.84
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate (CID 67640657) is ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1SC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The InChIKey is UELPNYQVIUKPEJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H35F2N5O4S/c1-2-48-37(47)29-7-5-17-40-35(29)49-23-32(42-34(45)31-22-26-6-3-4-8-30(26)41-31)36(46)44-20-18-43(19-21-44)33(24-9-13-27(38)14-10-24)25-11-15-28(39)16-12-25/h3-17,22,32-33,41H,2,18-21,23H2,1H3,(H,42,45)/t32-/m0/s1.
What are the key properties of ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate?
ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate has a molecular weight of 683.78 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 67640657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).