[6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

C37H43ClFN5O8S — CID 174649220

IUPAC[6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCCOc1ncccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)CC(=Cc2ccc(OC)cc2)OC)c2cc(Cl)c(F)cc21
InChIInChI=1S/C37H43ClFN5O8S/c1-5-51-34-29(7-6-14-40-34)37(52-36(46)43-19-17-42(18-20-43)26-12-15-41(2)16-13-26)30-22-32(39)31(38)23-33(30)44(35(37)45)53(47,48)24-28(50-4)21-25-8-10-27(49-3)11-9-25/h6-11,14,21-23,26H,5,12-13,15-20,24H2,1-4H3
InChIKeyNLKDOBYQVRBLDE-UHFFFAOYSA-N
MW772.30 g/mol
LogP4.74
Rot. Bonds11

About [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

[6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 174649220) has the molecular formula C37H43ClFN5O8S and a molecular weight of 772.30 g/mol. Its IUPAC name is [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
PubChem CID174649220
Molecular FormulaC37H43ClFN5O8S
Molecular Weight772.30 g/mol
Exact Mass771.25
IUPAC Name[6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCCOc1ncccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)CC(=Cc2ccc(OC)cc2)OC)c2cc(Cl)c(F)cc21
InChIInChI=1S/C37H43ClFN5O8S/c1-5-51-34-29(7-6-14-40-34)37(52-36(46)43-19-17-42(18-20-43)26-12-15-41(2)16-13-26)30-22-32(39)31(38)23-33(30)44(35(37)45)53(47,48)24-28(50-4)21-25-8-10-27(49-3)11-9-25/h6-11,14,21-23,26H,5,12-13,15-20,24H2,1-4H3
InChIKeyNLKDOBYQVRBLDE-UHFFFAOYSA-N
XLogP4.74
TPSA131.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 174649220) is [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is CCOc1ncccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)CC(=Cc2ccc(OC)cc2)OC)c2cc(Cl)c(F)cc21.
What is the InChIKey of [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The InChIKey is NLKDOBYQVRBLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClFN5O8S/c1-5-51-34-29(7-6-14-40-34)37(52-36(46)43-19-17-42(18-20-43)26-12-15-41(2)16-13-26)30-22-32(39)31(38)23-33(30)44(35(37)45)53(47,48)24-28(50-4)21-25-8-10-27(49-3)11-9-25/h6-11,14,21-23,26H,5,12-13,15-20,24H2,1-4H3.
What are the key properties of [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
[6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 772.30 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 174649220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).