sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate

C18H9Cl2N2NaO3 — CID 23683202

IUPACsodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate
SMILESO=C(C#Cc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIInChI=1S/C18H10Cl2N2O3.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;/h1-5,8-9,22H,(H,21,23)(H,24,25);/q;+1/p-1
InChIKeyCCFFOPSSQQVJPV-UHFFFAOYSA-M
MW395.18 g/mol
LogP-0.17
Rot. Bonds2

About sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate

sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 23683202) has the molecular formula C18H9Cl2N2NaO3 and a molecular weight of 395.18 g/mol. Its IUPAC name is sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID23683202
Molecular FormulaC18H9Cl2N2NaO3
Molecular Weight395.18 g/mol
Exact Mass393.99
IUPAC Namesodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate
SMILESO=C(C#Cc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIInChI=1S/C18H10Cl2N2O3.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;/h1-5,8-9,22H,(H,21,23)(H,24,25);/q;+1/p-1
InChIKeyCCFFOPSSQQVJPV-UHFFFAOYSA-M
XLogP-0.17
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate (CID 23683202) is sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate is O=C(C#Cc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+].
What is the InChIKey of sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate?
The InChIKey is CCFFOPSSQQVJPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H10Cl2N2O3.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;/h1-5,8-9,22H,(H,21,23)(H,24,25);/q;+1/p-1.
What are the key properties of sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate?
sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 395.18 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-anilino-3-oxoprop-1-ynyl)-4,6-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 23683202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).