ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate

C28H29FN2O3 — CID 139561158

IUPACethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C)c2c1
InChIInChI=1S/C28H29FN2O3/c1-4-33-27(32)15-20-9-8-18(2)12-26(20)34-17-19-13-24(22-10-11-31(3)25(22)14-19)23-7-5-6-21(16-30)28(23)29/h5-14H,4,15-17,30H2,1-3H3
InChIKeyBBHCDDFGCFZMKJ-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.44
Rot. Bonds8

About ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 139561158) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate
PubChem CID139561158
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C)c2c1
InChIInChI=1S/C28H29FN2O3/c1-4-33-27(32)15-20-9-8-18(2)12-26(20)34-17-19-13-24(22-10-11-31(3)25(22)14-19)23-7-5-6-21(16-30)28(23)29/h5-14H,4,15-17,30H2,1-3H3
InChIKeyBBHCDDFGCFZMKJ-UHFFFAOYSA-N
XLogP5.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate (CID 139561158) is ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate?
The InChIKey is BBHCDDFGCFZMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-4-33-27(32)15-20-9-8-18(2)12-26(20)34-17-19-13-24(22-10-11-31(3)25(22)14-19)23-7-5-6-21(16-30)28(23)29/h5-14H,4,15-17,30H2,1-3H3.
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 460.55 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 139561158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).