ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate

C37H35F2N5O4S — CID 22882034

IUPACethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Sc1c(C(=O)N[C@H](C)C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH]c2ccccc12
InChIInChI=1S/C37H35F2N5O4S/c1-3-48-37(47)29-8-6-18-40-35(29)49-33-28-7-4-5-9-30(28)42-31(33)34(45)41-23(2)36(46)44-21-19-43(20-22-44)32(24-10-14-26(38)15-11-24)25-12-16-27(39)17-13-25/h4-18,23,32,42H,3,19-22H2,1-2H3,(H,41,45)/t23-/m1/s1
InChIKeyZXKXDNIAUOLMFF-HSZRJFAPSA-N
MW683.78 g/mol
LogP6.22
Rot. Bonds10

About ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate

ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate (PubChem CID 22882034) has the molecular formula C37H35F2N5O4S and a molecular weight of 683.78 g/mol. Its IUPAC name is ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate
PubChem CID22882034
Molecular FormulaC37H35F2N5O4S
Molecular Weight683.78 g/mol
Exact Mass683.24
IUPAC Nameethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Sc1c(C(=O)N[C@H](C)C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH]c2ccccc12
InChIInChI=1S/C37H35F2N5O4S/c1-3-48-37(47)29-8-6-18-40-35(29)49-33-28-7-4-5-9-30(28)42-31(33)34(45)41-23(2)36(46)44-21-19-43(20-22-44)32(24-10-14-26(38)15-11-24)25-12-16-27(39)17-13-25/h4-18,23,32,42H,3,19-22H2,1-2H3,(H,41,45)/t23-/m1/s1
InChIKeyZXKXDNIAUOLMFF-HSZRJFAPSA-N
XLogP6.22
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate (CID 22882034) is ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1Sc1c(C(=O)N[C@H](C)C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate?
The InChIKey is ZXKXDNIAUOLMFF-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H35F2N5O4S/c1-3-48-37(47)29-8-6-18-40-35(29)49-33-28-7-4-5-9-30(28)42-31(33)34(45)41-23(2)36(46)44-21-19-43(20-22-44)32(24-10-14-26(38)15-11-24)25-12-16-27(39)17-13-25/h4-18,23,32,42H,3,19-22H2,1-2H3,(H,41,45)/t23-/m1/s1.
What are the key properties of ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate?
ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate has a molecular weight of 683.78 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 22882034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).