ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate

C23H22Cl2N2O5 — CID 130418335

IUPACethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(O)cc4n3C)CCOC2)cc1
InChIInChI=1S/C23H22Cl2N2O5/c1-3-32-22(30)13-4-6-14(7-5-13)23(8-9-31-12-23)26-21(29)17-10-15-16(27(17)2)11-18(28)20(25)19(15)24/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,26,29)
InChIKeyLTPIRSOEOCLFOE-UHFFFAOYSA-N
MW477.34 g/mol
LogP4.41
Rot. Bonds5

About ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate

ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate (PubChem CID 130418335) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate
PubChem CID130418335
Molecular FormulaC23H22Cl2N2O5
Molecular Weight477.34 g/mol
Exact Mass476.09
IUPAC Nameethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(O)cc4n3C)CCOC2)cc1
InChIInChI=1S/C23H22Cl2N2O5/c1-3-32-22(30)13-4-6-14(7-5-13)23(8-9-31-12-23)26-21(29)17-10-15-16(27(17)2)11-18(28)20(25)19(15)24/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,26,29)
InChIKeyLTPIRSOEOCLFOE-UHFFFAOYSA-N
XLogP4.41
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 145367431
4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid
CID 130417885
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809
4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid
CID 130418052
4,5-dichloro-1-methyl-N-[3-[4-(2H-tetrazol-5-ylmethyl)phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418037
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
4,5-dichloro-N-[3-[4-(1-cyclopropyl-2-oxoethyl)phenyl]oxolan-3-yl]-1-methylindole-2-carboxamide
CID 130407884
2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130417915
5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide
CID 166356134
2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
CID 130417854
4,5-dichloro-N-(3-ethyloxolan-3-yl)-1-methylindole-2-carboxamide
CID 145367489
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate (CID 130418335) is ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate is CCOC(=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(O)cc4n3C)CCOC2)cc1.
What is the InChIKey of ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate?
The InChIKey is LTPIRSOEOCLFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c1-3-32-22(30)13-4-6-14(7-5-13)23(8-9-31-12-23)26-21(29)17-10-15-16(27(17)2)11-18(28)20(25)19(15)24/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate?
ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate has a molecular weight of 477.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate is sourced from PubChem (CID 130418335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).