ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate

C32H35F2N3O5S — CID 175083524

IUPACethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(C=NS(=O)(=O)C(C)(C)C)c2F)c2ccn(C(C)C)c2c1
InChIInChI=1S/C32H35F2N3O5S/c1-7-41-30(38)17-22-16-23(33)8-9-29(22)42-19-21-14-26(24-11-13-37(20(2)3)28(24)15-21)25-10-12-35-27(31(25)34)18-36-43(39,40)32(4,5)6/h8-16,18,20H,7,17,19H2,1-6H3
InChIKeyWLDGBGWVDSJJKW-UHFFFAOYSA-N
MW611.71 g/mol
LogP6.79
Rot. Bonds10

About ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate

ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate (PubChem CID 175083524) has the molecular formula C32H35F2N3O5S and a molecular weight of 611.71 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
PubChem CID175083524
Molecular FormulaC32H35F2N3O5S
Molecular Weight611.71 g/mol
Exact Mass611.23
IUPAC Nameethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(C=NS(=O)(=O)C(C)(C)C)c2F)c2ccn(C(C)C)c2c1
InChIInChI=1S/C32H35F2N3O5S/c1-7-41-30(38)17-22-16-23(33)8-9-29(22)42-19-21-14-26(24-11-13-37(20(2)3)28(24)15-21)25-10-12-35-27(31(25)34)18-36-43(39,40)32(4,5)6/h8-16,18,20H,7,17,19H2,1-6H3
InChIKeyWLDGBGWVDSJJKW-UHFFFAOYSA-N
XLogP6.79
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
CID 139561708
ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 175230368
ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate
CID 175256564
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-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139575975
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
methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 153350933
ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
CID 175480035
[[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-[[7-[3-(tert-butylsulfonyliminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(2-methylpropanoylamino)phenyl]acetate
CID 175256601
ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 170059507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate (CID 175083524) is ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate is CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(C=NS(=O)(=O)C(C)(C)C)c2F)c2ccn(C(C)C)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate?
The InChIKey is WLDGBGWVDSJJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O5S/c1-7-41-30(38)17-22-16-23(33)8-9-29(22)42-19-21-14-26(24-11-13-37(20(2)3)28(24)15-21)25-10-12-35-27(31(25)34)18-36-43(39,40)32(4,5)6/h8-16,18,20H,7,17,19H2,1-6H3.
What are the key properties of ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate?
ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate has a molecular weight of 611.71 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate is sourced from PubChem (CID 175083524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).