ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate

C26H26FN5O5S — CID 15984498

IUPACethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2)NC(=O)/C3=C\c2ccc[nH]2)CC1
InChIInChI=1S/C26H26FN5O5S/c1-2-37-26(34)32-12-10-31(11-13-32)24-15-20-21(14-18-4-3-9-28-18)25(33)29-22(20)16-23(24)30-38(35,36)19-7-5-17(27)6-8-19/h3-9,14-16,28,30H,2,10-13H2,1H3,(H,29,33)/b21-14-
InChIKeyVQXHEUIBKQYCGR-STZFKDTASA-N
MW539.59 g/mol
LogP3.73
Rot. Bonds6

About ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate

ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate (PubChem CID 15984498) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate
PubChem CID15984498
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC Nameethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2)NC(=O)/C3=C\c2ccc[nH]2)CC1
InChIInChI=1S/C26H26FN5O5S/c1-2-37-26(34)32-12-10-31(11-13-32)24-15-20-21(14-18-4-3-9-28-18)25(33)29-22(20)16-23(24)30-38(35,36)19-7-5-17(27)6-8-19/h3-9,14-16,28,30H,2,10-13H2,1H3,(H,29,33)/b21-14-
InChIKeyVQXHEUIBKQYCGR-STZFKDTASA-N
XLogP3.73
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate (CID 15984498) is ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2)NC(=O)/C3=C\c2ccc[nH]2)CC1.
What is the InChIKey of ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate?
The InChIKey is VQXHEUIBKQYCGR-STZFKDTASA-N. The full InChI is InChI=1S/C26H26FN5O5S/c1-2-37-26(34)32-12-10-31(11-13-32)24-15-20-21(14-18-4-3-9-28-18)25(33)29-22(20)16-23(24)30-38(35,36)19-7-5-17(27)6-8-19/h3-9,14-16,28,30H,2,10-13H2,1H3,(H,29,33)/b21-14-.
What are the key properties of ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate?
ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3Z)-6-[(4-fluorophenyl)sulfonylamino]-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 15984498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).