3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one

C23H19N3O5S — CID 59570799

IUPAC3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one
SMILES[C-]#[N+]c1ccc2c(c1)C(c1ccccc1OCC)C(=O)N2S(=O)(=O)c1ccc(OC)cn1
InChIInChI=1S/C23H19N3O5S/c1-4-31-20-8-6-5-7-17(20)22-18-13-15(24-2)9-11-19(18)26(23(22)27)32(28,29)21-12-10-16(30-3)14-25-21/h5-14,22H,4H2,1,3H3
InChIKeyCPYQCFTWTLHVFK-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.91
Rot. Bonds6

About 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one

3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one (PubChem CID 59570799) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one
PubChem CID59570799
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one
SMILES[C-]#[N+]c1ccc2c(c1)C(c1ccccc1OCC)C(=O)N2S(=O)(=O)c1ccc(OC)cn1
InChIInChI=1S/C23H19N3O5S/c1-4-31-20-8-6-5-7-17(20)22-18-13-15(24-2)9-11-19(18)26(23(22)27)32(28,29)21-12-10-16(30-3)14-25-21/h5-14,22H,4H2,1,3H3
InChIKeyCPYQCFTWTLHVFK-UHFFFAOYSA-N
XLogP3.91
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one?
The IUPAC name of 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one (CID 59570799) is 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one is [C-]#[N+]c1ccc2c(c1)C(c1ccccc1OCC)C(=O)N2S(=O)(=O)c1ccc(OC)cn1.
What is the InChIKey of 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one?
The InChIKey is CPYQCFTWTLHVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-4-31-20-8-6-5-7-17(20)22-18-13-15(24-2)9-11-19(18)26(23(22)27)32(28,29)21-12-10-16(30-3)14-25-21/h5-14,22H,4H2,1,3H3.
What are the key properties of 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one?
3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one has a molecular weight of 449.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5-isocyano-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3H-indol-2-one is sourced from PubChem (CID 59570799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).