[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate

C37H37ClFN3O7 — CID 25227294

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate
SMILESCc1cc2c(-c3cccn(CC(=O)OC(C)(C)C)c3=O)c(C(=O)OCC(=O)OC(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)40-33(23)38)32(35(46)47-20-30(44)49-37(5,6)7)31(25)24-12-10-14-41(34(24)45)19-29(43)48-36(2,3)4/h8-17H,18-20H2,1-7H3
InChIKeyUVYDWDLSMSXEEM-UHFFFAOYSA-N
MW690.17 g/mol
LogP7.01
Rot. Bonds8

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate (PubChem CID 25227294) has the molecular formula C37H37ClFN3O7 and a molecular weight of 690.17 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate
PubChem CID25227294
Molecular FormulaC37H37ClFN3O7
Molecular Weight690.17 g/mol
Exact Mass689.23
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate
SMILESCc1cc2c(-c3cccn(CC(=O)OC(C)(C)C)c3=O)c(C(=O)OCC(=O)OC(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)40-33(23)38)32(35(46)47-20-30(44)49-37(5,6)7)31(25)24-12-10-14-41(34(24)45)19-29(43)48-36(2,3)4/h8-17H,18-20H2,1-7H3
InChIKeyUVYDWDLSMSXEEM-UHFFFAOYSA-N
XLogP7.01
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 ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate (CID 25227294) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate is Cc1cc2c(-c3cccn(CC(=O)OC(C)(C)C)c3=O)c(C(=O)OCC(=O)OC(C)(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate?
The InChIKey is UVYDWDLSMSXEEM-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)40-33(23)38)32(35(46)47-20-30(44)49-37(5,6)7)31(25)24-12-10-14-41(34(24)45)19-29(43)48-36(2,3)4/h8-17H,18-20H2,1-7H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate has a molecular weight of 690.17 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-pyridinyl]indole-2-carboxylate is sourced from PubChem (CID 25227294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).