methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate

C25H22ClN3O6S — CID 139995200

IUPACmethyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)c(N)c1
InChIInChI=1S/C25H22ClN3O6S/c1-15(25(31)34-2)35-18-9-10-21(20(27)14-18)28-24(30)23-13-16-12-17(26)8-11-22(16)29(23)36(32,33)19-6-4-3-5-7-19/h3-15H,27H2,1-2H3,(H,28,30)
InChIKeyFCXKYJNUBBBFPE-UHFFFAOYSA-N
MW527.99 g/mol
LogP4.31
Rot. Bonds7

About methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate

methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate (PubChem CID 139995200) has the molecular formula C25H22ClN3O6S and a molecular weight of 527.99 g/mol. Its IUPAC name is methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate
PubChem CID139995200
Molecular FormulaC25H22ClN3O6S
Molecular Weight527.99 g/mol
Exact Mass527.09
IUPAC Namemethyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)c(N)c1
InChIInChI=1S/C25H22ClN3O6S/c1-15(25(31)34-2)35-18-9-10-21(20(27)14-18)28-24(30)23-13-16-12-17(26)8-11-22(16)29(23)36(32,33)19-6-4-3-5-7-19/h3-15H,27H2,1-2H3,(H,28,30)
InChIKeyFCXKYJNUBBBFPE-UHFFFAOYSA-N
XLogP4.31
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
CID 139995122
[1-(benzenesulfonyl)-5-chloroindol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 56646601
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2-chloro-6-fluorophenyl)methanone
CID 11134025
methyl 2-[4-[(4-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate
CID 3428091
methyl 2-[[1-(benzenesulfonyl)-5-chloroindol-2-yl]methoxy]acetate
CID 68676184
methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2,4-dimethoxyphenyl)methanone
CID 11730089
N-(2-amino-4-chlorophenyl)-3-methoxynaphthalene-2-carboxamide
CID 91687381
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2,3-dimethoxyphenyl)methanone
CID 10863318
methyl 5-chloro-2-[(1-methyl-5-phenylindole-2-carbonyl)amino]benzoate
CID 66680418
dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate
CID 10600714

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate?
The IUPAC name of methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate (CID 139995200) is methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate?
The canonical SMILES for methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)c(N)c1.
What is the InChIKey of methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate?
The InChIKey is FCXKYJNUBBBFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O6S/c1-15(25(31)34-2)35-18-9-10-21(20(27)14-18)28-24(30)23-13-16-12-17(26)8-11-22(16)29(23)36(32,33)19-6-4-3-5-7-19/h3-15H,27H2,1-2H3,(H,28,30).
What are the key properties of methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate?
methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate has a molecular weight of 527.99 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]phenoxy]propanoate is sourced from PubChem (CID 139995200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).