1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate

C30H33F2N3O4 — CID 166658104

IUPAC1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
SMILESCOCC(C)OC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(C(C)C)c2c1
InChIInChI=1S/C30H33F2N3O4/c1-18(2)35-10-8-23-25(24-7-9-34-26(15-33)30(24)32)11-20(12-27(23)35)17-38-28-14-22(31)6-5-21(28)13-29(36)39-19(3)16-37-4/h5-12,14,18-19H,13,15-17,33H2,1-4H3
InChIKeyOHIFUVWZRCGJLL-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.72
Rot. Bonds11

About 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate

1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate (PubChem CID 166658104) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
PubChem CID166658104
Molecular FormulaC30H33F2N3O4
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Name1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
SMILESCOCC(C)OC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(C(C)C)c2c1
InChIInChI=1S/C30H33F2N3O4/c1-18(2)35-10-8-23-25(24-7-9-34-26(15-33)30(24)32)11-20(12-27(23)35)17-38-28-14-22(31)6-5-21(28)13-29(36)39-19(3)16-37-4/h5-12,14,18-19H,13,15-17,33H2,1-4H3
InChIKeyOHIFUVWZRCGJLL-UHFFFAOYSA-N
XLogP5.72
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
CID 139561708
methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 153350933
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
CID 166658049
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 166658114
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetate
CID 139561444
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561313
[[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
CID 175480082
ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
CID 175083524
3-methoxypropyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 166657991
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-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 166658054
2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
CID 139560361

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate?
The IUPAC name of 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) is 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate is COCC(C)OC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(C(C)C)c2c1.
What is the InChIKey of 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate?
The InChIKey is OHIFUVWZRCGJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-18(2)35-10-8-23-25(24-7-9-34-26(15-33)30(24)32)11-20(12-27(23)35)17-38-28-14-22(31)6-5-21(28)13-29(36)39-19(3)16-37-4/h5-12,14,18-19H,13,15-17,33H2,1-4H3.
What are the key properties of 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate?
1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate has a molecular weight of 537.61 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 166658104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).