ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate

C29H21ClFN3O4 — CID 59283485

IUPACethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cc(Cl)nc2ccccc12
InChIInChI=1S/C29H21ClFN3O4/c1-3-37-29(35)26-24(19-8-6-11-32-28(19)36-2)25-22(14-20(31)18-10-12-38-27(18)25)34(26)15-16-13-23(30)33-21-9-5-4-7-17(16)21/h4-14H,3,15H2,1-2H3
InChIKeyJQRGDNABMJPUKY-UHFFFAOYSA-N
MW529.96 g/mol
LogP7.02
Rot. Bonds6

About ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate

ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate (PubChem CID 59283485) has the molecular formula C29H21ClFN3O4 and a molecular weight of 529.96 g/mol. Its IUPAC name is ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate
PubChem CID59283485
Molecular FormulaC29H21ClFN3O4
Molecular Weight529.96 g/mol
Exact Mass529.12
IUPAC Nameethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cc(Cl)nc2ccccc12
InChIInChI=1S/C29H21ClFN3O4/c1-3-37-29(35)26-24(19-8-6-11-32-28(19)36-2)25-22(14-20(31)18-10-12-38-27(18)25)34(26)15-16-13-23(30)33-21-9-5-4-7-17(16)21/h4-14H,3,15H2,1-2H3
InChIKeyJQRGDNABMJPUKY-UHFFFAOYSA-N
XLogP7.02
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate?
The IUPAC name of ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate (CID 59283485) is ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate is CCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cc(Cl)nc2ccccc12.
What is the InChIKey of ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate?
The InChIKey is JQRGDNABMJPUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O4/c1-3-37-29(35)26-24(19-8-6-11-32-28(19)36-2)25-22(14-20(31)18-10-12-38-27(18)25)34(26)15-16-13-23(30)33-21-9-5-4-7-17(16)21/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate?
ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate has a molecular weight of 529.96 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 59283485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).