5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one

C33H33ClFN5O5S — CID 67195326

IUPAC5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one
SMILESCCOc1ncccc1C1(Nc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C33H33ClFN5O5S/c1-4-45-31-26(6-5-15-36-31)33(37-22-7-9-23(10-8-22)39-18-16-38(2)17-19-39)27-20-28(34)29(35)21-30(27)40(32(33)41)46(42,43)25-13-11-24(44-3)12-14-25/h5-15,20-21,37H,4,16-19H2,1-3H3
InChIKeyZBEQGUGNKNOTLU-UHFFFAOYSA-N
MW666.18 g/mol
LogP5.12
Rot. Bonds9

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

5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one (PubChem CID 67195326) has the molecular formula C33H33ClFN5O5S and a molecular weight of 666.18 g/mol. Its IUPAC name is 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one.

Molecular Properties

Compound Name5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one
PubChem CID67195326
Molecular FormulaC33H33ClFN5O5S
Molecular Weight666.18 g/mol
Exact Mass665.19
IUPAC Name5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one
SMILESCCOc1ncccc1C1(Nc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C33H33ClFN5O5S/c1-4-45-31-26(6-5-15-36-31)33(37-22-7-9-23(10-8-22)39-18-16-38(2)17-19-39)27-20-28(34)29(35)21-30(27)40(32(33)41)46(42,43)25-13-11-24(44-3)12-14-25/h5-15,20-21,37H,4,16-19H2,1-3H3
InChIKeyZBEQGUGNKNOTLU-UHFFFAOYSA-N
XLogP5.12
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.18
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one?
The IUPAC name of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one (CID 67195326) is 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one.
What is the SMILES notation for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one?
The canonical SMILES for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one is CCOc1ncccc1C1(Nc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one?
The InChIKey is ZBEQGUGNKNOTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN5O5S/c1-4-45-31-26(6-5-15-36-31)33(37-22-7-9-23(10-8-22)39-18-16-38(2)17-19-39)27-20-28(34)29(35)21-30(27)40(32(33)41)46(42,43)25-13-11-24(44-3)12-14-25/h5-15,20-21,37H,4,16-19H2,1-3H3.
What are the key properties of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one?
5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one has a molecular weight of 666.18 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-3-[4-(4-methylpiperazin-1-yl)anilino]indol-2-one is sourced from PubChem (CID 67195326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).