ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate

C26H24ClFN2O3 — CID 58132275

IUPACethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(Cl)cnc2OC)c2cc(CC)ccc2n1Cc1ccccc1F
InChIInChI=1S/C26H24ClFN2O3/c1-4-16-10-11-22-19(12-16)23(20-13-18(27)14-29-25(20)32-3)24(26(31)33-5-2)30(22)15-17-8-6-7-9-21(17)28/h6-14H,4-5,15H2,1-3H3
InChIKeyVESJHVOWLBSGBJ-UHFFFAOYSA-N
MW466.94 g/mol
LogP6.29
Rot. Bonds7

About ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate

ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate (PubChem CID 58132275) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate
PubChem CID58132275
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Nameethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(Cl)cnc2OC)c2cc(CC)ccc2n1Cc1ccccc1F
InChIInChI=1S/C26H24ClFN2O3/c1-4-16-10-11-22-19(12-16)23(20-13-18(27)14-29-25(20)32-3)24(26(31)33-5-2)30(22)15-17-8-6-7-9-21(17)28/h6-14H,4-5,15H2,1-3H3
InChIKeyVESJHVOWLBSGBJ-UHFFFAOYSA-N
XLogP6.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate (CID 58132275) is ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate is CCOC(=O)c1c(-c2cc(Cl)cnc2OC)c2cc(CC)ccc2n1Cc1ccccc1F.
What is the InChIKey of ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate?
The InChIKey is VESJHVOWLBSGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-4-16-10-11-22-19(12-16)23(20-13-18(27)14-29-25(20)32-3)24(26(31)33-5-2)30(22)15-17-8-6-7-9-21(17)28/h6-14H,4-5,15H2,1-3H3.
What are the key properties of ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate?
ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate has a molecular weight of 466.94 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-5-ethyl-1-[(2-fluorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 58132275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).