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

C27H28FN3O3 — CID 153350933

IUPACmethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1
InChIInChI=1S/C27H28FN3O3/c1-17(2)31-9-7-23-24(19-6-8-30-22(12-19)15-29)10-18(11-25(23)31)16-34-26-14-21(28)5-4-20(26)13-27(32)33-3/h4-12,14,17H,13,15-16,29H2,1-3H3
InChIKeyRRKWEYRYEZBGDA-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.18
Rot. Bonds8

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

methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate (PubChem CID 153350933) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
PubChem CID153350933
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Namemethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1
InChIInChI=1S/C27H28FN3O3/c1-17(2)31-9-7-23-24(19-6-8-30-22(12-19)15-29)10-18(11-25(23)31)16-34-26-14-21(28)5-4-20(26)13-27(32)33-3/h4-12,14,17H,13,15-16,29H2,1-3H3
InChIKeyRRKWEYRYEZBGDA-UHFFFAOYSA-N
XLogP5.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
CID 175480082
methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate
CID 153350620
1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 166658104
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
CID 139561708
methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350266
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetate
CID 139561444
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate
CID 170059566
methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 153350754
ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
CID 175083524
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 156569861
2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153350445
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate?
The IUPAC name of methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate (CID 153350933) is methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate is COC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.
What is the InChIKey of methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate?
The InChIKey is RRKWEYRYEZBGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-17(2)31-9-7-23-24(19-6-8-30-22(12-19)15-29)10-18(11-25(23)31)16-34-26-14-21(28)5-4-20(26)13-27(32)33-3/h4-12,14,17H,13,15-16,29H2,1-3H3.
What are the key properties of methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate?
methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate has a molecular weight of 461.54 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 153350933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).