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

C18H11Cl2N2NaO3 — CID 16759177

IUPACsodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESO=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIInChI=1S/C18H12Cl2N2O3.Na/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11;/h1-9,22H,(H,21,23)(H,24,25);/q;+1/p-1/b7-6+;
InChIKeyGRSDSTMFQHAESM-UHDJGPCESA-M
MW397.19 g/mol
LogP0.49
Rot. Bonds4

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

sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 16759177) has the molecular formula C18H11Cl2N2NaO3 and a molecular weight of 397.19 g/mol. Its IUPAC name is sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namesodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID16759177
Molecular FormulaC18H11Cl2N2NaO3
Molecular Weight397.19 g/mol
Exact Mass396.00
IUPAC Namesodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESO=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIInChI=1S/C18H12Cl2N2O3.Na/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11;/h1-9,22H,(H,21,23)(H,24,25);/q;+1/p-1/b7-6+;
InChIKeyGRSDSTMFQHAESM-UHDJGPCESA-M
XLogP0.49
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate (CID 16759177) is sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate is O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+].
What is the InChIKey of sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
The InChIKey is GRSDSTMFQHAESM-UHDJGPCESA-M. The full InChI is InChI=1S/C18H12Cl2N2O3.Na/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11;/h1-9,22H,(H,21,23)(H,24,25);/q;+1/p-1/b7-6+;.
What are the key properties of sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 397.19 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 16759177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).