ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate

C25H23F2N3O3 — CID 10165120

IUPACethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(OCCNCc3cncc(-c4ccc(F)cc4F)c3)c2[nH]1
InChIInChI=1S/C25H23F2N3O3/c1-2-32-25(31)22-11-17-4-3-5-23(24(17)30-22)33-9-8-28-13-16-10-18(15-29-14-16)20-7-6-19(26)12-21(20)27/h3-7,10-12,14-15,28,30H,2,8-9,13H2,1H3
InChIKeyFZHALMAOCYVZPP-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.85
Rot. Bonds9

About ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate

ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate (PubChem CID 10165120) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate
PubChem CID10165120
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Nameethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(OCCNCc3cncc(-c4ccc(F)cc4F)c3)c2[nH]1
InChIInChI=1S/C25H23F2N3O3/c1-2-32-25(31)22-11-17-4-3-5-23(24(17)30-22)33-9-8-28-13-16-10-18(15-29-14-16)20-7-6-19(26)12-21(20)27/h3-7,10-12,14-15,28,30H,2,8-9,13H2,1H3
InChIKeyFZHALMAOCYVZPP-UHFFFAOYSA-N
XLogP4.85
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate (CID 10165120) is ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cccc(OCCNCc3cncc(-c4ccc(F)cc4F)c3)c2[nH]1.
What is the InChIKey of ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate?
The InChIKey is FZHALMAOCYVZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-2-32-25(31)22-11-17-4-3-5-23(24(17)30-22)33-9-8-28-13-16-10-18(15-29-14-16)20-7-6-19(26)12-21(20)27/h3-7,10-12,14-15,28,30H,2,8-9,13H2,1H3.
What are the key properties of ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate?
ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 10165120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).