ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate

C22H28N4O5PdS — CID 87364420

IUPACethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate
SMILESCCOC(=O)C1CCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)CC1.O.[Pd]
InChIInChI=1S/C22H26N4O4S.H2O.Pd/c1-2-30-22(27)15-6-8-17(9-7-15)26(20-11-13-25-21-19(20)10-12-24-21)31(28,29)18-5-3-4-16(23)14-18;;/h3-5,10-15,17H,2,6-9,23H2,1H3,(H,24,25);1H2;
InChIKeyFEBHILYXDJFWNA-UHFFFAOYSA-N
MW566.98 g/mol
LogP2.64
Rot. Bonds6

About ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate

ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate (PubChem CID 87364420) has the molecular formula C22H28N4O5PdS and a molecular weight of 566.98 g/mol. Its IUPAC name is ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate.

Molecular Properties

Compound Nameethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate
PubChem CID87364420
Molecular FormulaC22H28N4O5PdS
Molecular Weight566.98 g/mol
Exact Mass566.08
IUPAC Nameethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate
SMILESCCOC(=O)C1CCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)CC1.O.[Pd]
InChIInChI=1S/C22H26N4O4S.H2O.Pd/c1-2-30-22(27)15-6-8-17(9-7-15)26(20-11-13-25-21-19(20)10-12-24-21)31(28,29)18-5-3-4-16(23)14-18;;/h3-5,10-15,17H,2,6-9,23H2,1H3,(H,24,25);1H2;
InChIKeyFEBHILYXDJFWNA-UHFFFAOYSA-N
XLogP2.64
TPSA149.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.98
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate?
The IUPAC name of ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate (CID 87364420) is ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate.
What is the SMILES notation for ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate?
The canonical SMILES for ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate is CCOC(=O)C1CCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)CC1.O.[Pd].
What is the InChIKey of ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate?
The InChIKey is FEBHILYXDJFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S.H2O.Pd/c1-2-30-22(27)15-6-8-17(9-7-15)26(20-11-13-25-21-19(20)10-12-24-21)31(28,29)18-5-3-4-16(23)14-18;;/h3-5,10-15,17H,2,6-9,23H2,1H3,(H,24,25);1H2;.
What are the key properties of ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate?
ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate has a molecular weight of 566.98 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate is sourced from PubChem (CID 87364420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).