3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile

C34H33FN6O5S — CID 67196774

IUPAC3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(Nc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C34H33FN6O5S/c1-4-46-32-28(6-5-15-37-32)34(38-24-7-9-25(10-8-24)40-18-16-39(2)17-19-40)29-20-23(22-36)30(35)21-31(29)41(33(34)42)47(43,44)27-13-11-26(45-3)12-14-27/h5-15,20-21,38H,4,16-19H2,1-3H3
InChIKeyKMFPDXNACMQDOQ-UHFFFAOYSA-N
MW656.74 g/mol
LogP4.34
Rot. Bonds9

About 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile

3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile (PubChem CID 67196774) has the molecular formula C34H33FN6O5S and a molecular weight of 656.74 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile
PubChem CID67196774
Molecular FormulaC34H33FN6O5S
Molecular Weight656.74 g/mol
Exact Mass656.22
IUPAC Name3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(Nc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C34H33FN6O5S/c1-4-46-32-28(6-5-15-37-32)34(38-24-7-9-25(10-8-24)40-18-16-39(2)17-19-40)29-20-23(22-36)30(35)21-31(29)41(33(34)42)47(43,44)27-13-11-26(45-3)12-14-27/h5-15,20-21,38H,4,16-19H2,1-3H3
InChIKeyKMFPDXNACMQDOQ-UHFFFAOYSA-N
XLogP4.34
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.74
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile (CID 67196774) is 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile is CCOc1ncccc1C1(Nc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile?
The InChIKey is KMFPDXNACMQDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O5S/c1-4-46-32-28(6-5-15-37-32)34(38-24-7-9-25(10-8-24)40-18-16-39(2)17-19-40)29-20-23(22-36)30(35)21-31(29)41(33(34)42)47(43,44)27-13-11-26(45-3)12-14-27/h5-15,20-21,38H,4,16-19H2,1-3H3.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile?
3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile has a molecular weight of 656.74 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67196774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).