sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate

C25H23Cl2N4NaO5 — CID 23692726

IUPACsodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
SMILESO=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(CNC(=O)NC2CCOCC2)cc1.[Na+]
InChIInChI=1S/C25H24Cl2N4O5.Na/c26-15-11-19(27)22-18(23(24(33)34)31-20(22)12-15)5-6-21(32)29-16-3-1-14(2-4-16)13-28-25(35)30-17-7-9-36-10-8-17;/h1-6,11-12,17,31H,7-10,13H2,(H,29,32)(H,33,34)(H2,28,30,35);/q;+1/p-1/b6-5+;
InChIKeyGSLOQUKHCJXLSR-IPZCTEOASA-M
MW553.38 g/mol
LogP0.47
Rot. Bonds7

About sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate

sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 23692726) has the molecular formula C25H23Cl2N4NaO5 and a molecular weight of 553.38 g/mol. Its IUPAC name is sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namesodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
PubChem CID23692726
Molecular FormulaC25H23Cl2N4NaO5
Molecular Weight553.38 g/mol
Exact Mass552.09
IUPAC Namesodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
SMILESO=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(CNC(=O)NC2CCOCC2)cc1.[Na+]
InChIInChI=1S/C25H24Cl2N4O5.Na/c26-15-11-19(27)22-18(23(24(33)34)31-20(22)12-15)5-6-21(32)29-16-3-1-14(2-4-16)13-28-25(35)30-17-7-9-36-10-8-17;/h1-6,11-12,17,31H,7-10,13H2,(H,29,32)(H,33,34)(H2,28,30,35);/q;+1/p-1/b6-5+;
InChIKeyGSLOQUKHCJXLSR-IPZCTEOASA-M
XLogP0.47
TPSA135.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.38
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate (CID 23692726) is sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate is O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(CNC(=O)NC2CCOCC2)cc1.[Na+].
What is the InChIKey of sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is GSLOQUKHCJXLSR-IPZCTEOASA-M. The full InChI is InChI=1S/C25H24Cl2N4O5.Na/c26-15-11-19(27)22-18(23(24(33)34)31-20(22)12-15)5-6-21(32)29-16-3-1-14(2-4-16)13-28-25(35)30-17-7-9-36-10-8-17;/h1-6,11-12,17,31H,7-10,13H2,(H,29,32)(H,33,34)(H2,28,30,35);/q;+1/p-1/b6-5+;.
What are the key properties of sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 553.38 g/mol, XLogP of 0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 23692726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).