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

C36H27ClFN3O5 — CID 58371527

IUPACethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cc2ccc(OCc3ccccc3)cc2nc1Cl
InChIInChI=1S/C36H27ClFN3O5/c1-3-44-36(42)32-30(26-10-7-14-39-35(26)43-2)31-29(18-27(38)25-13-15-45-33(25)31)41(32)19-23-16-22-11-12-24(17-28(22)40-34(23)37)46-20-21-8-5-4-6-9-21/h4-18H,3,19-20H2,1-2H3
InChIKeyVJMPKEZAWVHCAJ-UHFFFAOYSA-N
MW636.08 g/mol
LogP8.60
Rot. Bonds9

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

ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate (PubChem CID 58371527) has the molecular formula C36H27ClFN3O5 and a molecular weight of 636.08 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate
PubChem CID58371527
Molecular FormulaC36H27ClFN3O5
Molecular Weight636.08 g/mol
Exact Mass635.16
IUPAC Nameethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cc2ccc(OCc3ccccc3)cc2nc1Cl
InChIInChI=1S/C36H27ClFN3O5/c1-3-44-36(42)32-30(26-10-7-14-39-35(26)43-2)31-29(18-27(38)25-13-15-45-33(25)31)41(32)19-23-16-22-11-12-24(17-28(22)40-34(23)37)46-20-21-8-5-4-6-9-21/h4-18H,3,19-20H2,1-2H3
InChIKeyVJMPKEZAWVHCAJ-UHFFFAOYSA-N
XLogP8.60
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.08
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate with MolForge

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Related Compounds

CID 44546719
CID 44546719
CID 136135410
CID 136135410
CID 136135419
CID 136135419
CID 136245097
CID 136245097
CID 45268266
CID 45268266
CID 136264458
CID 136264458
CID 44548903
CID 44548903
CID 25173545
CID 25173545
CID 25173932
CID 25173932
CID 25174012
CID 25174012
CID 49774172
CID 49774172
CID 49774175
CID 49774175

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate (CID 58371527) is ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-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-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate is CCOC(=O)c1c(-c2cccnc2OC)c2c3occc3c(F)cc2n1Cc1cc2ccc(OCc3ccccc3)cc2nc1Cl.
What is the InChIKey of ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate?
The InChIKey is VJMPKEZAWVHCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClFN3O5/c1-3-44-36(42)32-30(26-10-7-14-39-35(26)43-2)31-29(18-27(38)25-13-15-45-33(25)31)41(32)19-23-16-22-11-12-24(17-28(22)40-34(23)37)46-20-21-8-5-4-6-9-21/h4-18H,3,19-20H2,1-2H3.
What are the key properties of ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate?
ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate has a molecular weight of 636.08 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-7-phenylmethoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-methoxy-3-pyridinyl)furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 58371527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).