ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate

C28H30FN3O3 — CID 139561197

IUPACethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1
InChIInChI=1S/C28H30FN3O3/c1-4-34-28(33)15-21-13-22(29)5-6-27(21)35-17-19-11-25(20-7-9-31-23(14-20)16-30)24-8-10-32(18(2)3)26(24)12-19/h5-14,18H,4,15-17,30H2,1-3H3
InChIKeyWKZQJAHTGNTEEX-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.57
Rot. Bonds9

About ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate

ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate (PubChem CID 139561197) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
PubChem CID139561197
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Nameethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1
InChIInChI=1S/C28H30FN3O3/c1-4-34-28(33)15-21-13-22(29)5-6-27(21)35-17-19-11-25(20-7-9-31-23(14-20)16-30)24-8-10-32(18(2)3)26(24)12-19/h5-14,18H,4,15-17,30H2,1-3H3
InChIKeyWKZQJAHTGNTEEX-UHFFFAOYSA-N
XLogP5.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate (CID 139561197) is ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate is CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate?
The InChIKey is WKZQJAHTGNTEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-4-34-28(33)15-21-13-22(29)5-6-27(21)35-17-19-11-25(20-7-9-31-23(14-20)16-30)24-8-10-32(18(2)3)26(24)12-19/h5-14,18H,4,15-17,30H2,1-3H3.
What are the key properties of ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate?
ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate has a molecular weight of 475.56 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate is sourced from PubChem (CID 139561197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).