ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate

C27H29ClNO6PS — CID 71012271

IUPACethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1C(P(=O)(OCC)c2cc(C)cc(C)c2)c2cc(Cl)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClNO6PS/c1-5-34-27(30)25-26(36(31,35-6-2)21-15-18(3)14-19(4)16-21)23-17-20(28)12-13-24(23)29(25)37(32,33)22-10-8-7-9-11-22/h7-17,25-26H,5-6H2,1-4H3
InChIKeyNUWRKNQXBLEPRD-UHFFFAOYSA-N
MW562.02 g/mol
LogP5.78
Rot. Bonds8

About ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate

ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate (PubChem CID 71012271) has the molecular formula C27H29ClNO6PS and a molecular weight of 562.02 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate
PubChem CID71012271
Molecular FormulaC27H29ClNO6PS
Molecular Weight562.02 g/mol
Exact Mass561.11
IUPAC Nameethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1C(P(=O)(OCC)c2cc(C)cc(C)c2)c2cc(Cl)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClNO6PS/c1-5-34-27(30)25-26(36(31,35-6-2)21-15-18(3)14-19(4)16-21)23-17-20(28)12-13-24(23)29(25)37(32,33)22-10-8-7-9-11-22/h7-17,25-26H,5-6H2,1-4H3
InChIKeyNUWRKNQXBLEPRD-UHFFFAOYSA-N
XLogP5.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate (CID 71012271) is ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate is CCOC(=O)C1C(P(=O)(OCC)c2cc(C)cc(C)c2)c2cc(Cl)ccc2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is NUWRKNQXBLEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClNO6PS/c1-5-34-27(30)25-26(36(31,35-6-2)21-15-18(3)14-19(4)16-21)23-17-20(28)12-13-24(23)29(25)37(32,33)22-10-8-7-9-11-22/h7-17,25-26H,5-6H2,1-4H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 562.02 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-5-chloro-3-[(3,5-dimethylphenyl)-ethoxyphosphoryl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 71012271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).