2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate

C37H37ClFN3O7 — CID 58240936

IUPAC2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate
SMILESCc1cc2c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c(C(=O)OCOC(=O)C(C)(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C37H37ClFN3O7/c1-21-15-25-28(17-26(21)39)42(18-23-16-22-11-8-9-13-27(22)40-31(23)38)30(33(44)48-20-49-35(46)37(5,6)7)29(25)24-12-10-14-41(32(24)43)19-47-34(45)36(2,3)4/h8-17H,18-20H2,1-7H3
InChIKeyHOUMSWJBGIITOB-UHFFFAOYSA-N
MW690.17 g/mol
LogP7.42
Rot. Bonds8

About 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate

2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate (PubChem CID 58240936) has the molecular formula C37H37ClFN3O7 and a molecular weight of 690.17 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate
PubChem CID58240936
Molecular FormulaC37H37ClFN3O7
Molecular Weight690.17 g/mol
Exact Mass689.23
IUPAC Name2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate
SMILESCc1cc2c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c(C(=O)OCOC(=O)C(C)(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C37H37ClFN3O7/c1-21-15-25-28(17-26(21)39)42(18-23-16-22-11-8-9-13-27(22)40-31(23)38)30(33(44)48-20-49-35(46)37(5,6)7)29(25)24-12-10-14-41(32(24)43)19-47-34(45)36(2,3)4/h8-17H,18-20H2,1-7H3
InChIKeyHOUMSWJBGIITOB-UHFFFAOYSA-N
XLogP7.42
TPSA118.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.17
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate (CID 58240936) is 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate is Cc1cc2c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c(C(=O)OCOC(=O)C(C)(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate?
The InChIKey is HOUMSWJBGIITOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN3O7/c1-21-15-25-28(17-26(21)39)42(18-23-16-22-11-8-9-13-27(22)40-31(23)38)30(33(44)48-20-49-35(46)37(5,6)7)29(25)24-12-10-14-41(32(24)43)19-47-34(45)36(2,3)4/h8-17H,18-20H2,1-7H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate?
2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate has a molecular weight of 690.17 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate is sourced from PubChem (CID 58240936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).