1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile

C35H34F2N6O5S — CID 67197235

IUPAC1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC(F)F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C35H34F2N6O5S/c1-3-47-32-29(5-4-16-39-32)35(40-23-24-6-9-26(10-7-24)42-19-17-41(2)18-20-42)30-21-25(22-38)8-15-31(30)43(33(35)44)49(45,46)28-13-11-27(12-14-28)48-34(36)37/h4-16,21,34,40H,3,17-20,23H2,1-2H3
InChIKeyOVFUPLVUOKTGGU-UHFFFAOYSA-N
MW688.76 g/mol
LogP4.47
Rot. Bonds11

About 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile

1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile (PubChem CID 67197235) has the molecular formula C35H34F2N6O5S and a molecular weight of 688.76 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile
PubChem CID67197235
Molecular FormulaC35H34F2N6O5S
Molecular Weight688.76 g/mol
Exact Mass688.23
IUPAC Name1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC(F)F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C35H34F2N6O5S/c1-3-47-32-29(5-4-16-39-32)35(40-23-24-6-9-26(10-7-24)42-19-17-41(2)18-20-42)30-21-25(22-38)8-15-31(30)43(33(35)44)49(45,46)28-13-11-27(12-14-28)48-34(36)37/h4-16,21,34,40H,3,17-20,23H2,1-2H3
InChIKeyOVFUPLVUOKTGGU-UHFFFAOYSA-N
XLogP4.47
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.76
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile (CID 67197235) is 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile is CCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC(F)F)cc2)c2ccc(C#N)cc21.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile?
The InChIKey is OVFUPLVUOKTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O5S/c1-3-47-32-29(5-4-16-39-32)35(40-23-24-6-9-26(10-7-24)42-19-17-41(2)18-20-42)30-21-25(22-38)8-15-31(30)43(33(35)44)49(45,46)28-13-11-27(12-14-28)48-34(36)37/h4-16,21,34,40H,3,17-20,23H2,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile?
1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile has a molecular weight of 688.76 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67197235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).