ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate

C32H35F2N5O6S — CID 58270065

IUPACethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(CC(=O)c2ccc(N3CCN(C)CC3)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C32H35F2N5O6S/c1-4-45-32(41)39-30-8-6-24(46(42,43)25-16-21(33)15-22(34)17-25)19-27(30)29(36-39)20-31(40)26-7-5-23(18-28(26)35-9-14-44-3)38-12-10-37(2)11-13-38/h5-8,15-19,35H,4,9-14,20H2,1-3H3
InChIKeyPDMLRMNNEVUWKU-UHFFFAOYSA-N
MW655.72 g/mol
LogP4.39
Rot. Bonds11

About ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate (PubChem CID 58270065) has the molecular formula C32H35F2N5O6S and a molecular weight of 655.72 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate
PubChem CID58270065
Molecular FormulaC32H35F2N5O6S
Molecular Weight655.72 g/mol
Exact Mass655.23
IUPAC Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(CC(=O)c2ccc(N3CCN(C)CC3)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C32H35F2N5O6S/c1-4-45-32(41)39-30-8-6-24(46(42,43)25-16-21(33)15-22(34)17-25)19-27(30)29(36-39)20-31(40)26-7-5-23(18-28(26)35-9-14-44-3)38-12-10-37(2)11-13-38/h5-8,15-19,35H,4,9-14,20H2,1-3H3
InChIKeyPDMLRMNNEVUWKU-UHFFFAOYSA-N
XLogP4.39
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate?
The IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate (CID 58270065) is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate?
The canonical SMILES for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate is CCOC(=O)n1nc(CC(=O)c2ccc(N3CCN(C)CC3)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21.
What is the InChIKey of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate?
The InChIKey is PDMLRMNNEVUWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O6S/c1-4-45-32(41)39-30-8-6-24(46(42,43)25-16-21(33)15-22(34)17-25)19-27(30)29(36-39)20-31(40)26-7-5-23(18-28(26)35-9-14-44-3)38-12-10-37(2)11-13-38/h5-8,15-19,35H,4,9-14,20H2,1-3H3.
What are the key properties of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate?
ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate has a molecular weight of 655.72 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate is sourced from PubChem (CID 58270065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).