methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate

C23H23ClN2O7S — CID 101193921

IUPACmethyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C(=O)CCl)ccc12)C(=O)OC
InChIInChI=1S/C23H23ClN2O7S/c1-14-4-7-17(8-5-14)34(30,31)26-13-16(10-19(22(28)32-2)25-23(29)33-3)18-9-6-15(11-20(18)26)21(27)12-24/h4-9,11,13,19H,10,12H2,1-3H3,(H,25,29)/t19-/m0/s1
InChIKeyBNBJWGDGKPYQBT-IBGZPJMESA-N
MW506.96 g/mol
LogP3.05
Rot. Bonds8

About methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate

methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate (PubChem CID 101193921) has the molecular formula C23H23ClN2O7S and a molecular weight of 506.96 g/mol. Its IUPAC name is methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate
PubChem CID101193921
Molecular FormulaC23H23ClN2O7S
Molecular Weight506.96 g/mol
Exact Mass506.09
IUPAC Namemethyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C(=O)CCl)ccc12)C(=O)OC
InChIInChI=1S/C23H23ClN2O7S/c1-14-4-7-17(8-5-14)34(30,31)26-13-16(10-19(22(28)32-2)25-23(29)33-3)18-9-6-15(11-20(18)26)21(27)12-24/h4-9,11,13,19H,10,12H2,1-3H3,(H,25,29)/t19-/m0/s1
InChIKeyBNBJWGDGKPYQBT-IBGZPJMESA-N
XLogP3.05
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252
methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
CID 139089639
methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 44557826
methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166025302
methyl (2S)-3-(1,5-diacetylindol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 101193908
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]propanoate
CID 155929266
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate
CID 10074398

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate (CID 101193921) is methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate is COC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C(=O)CCl)ccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate?
The InChIKey is BNBJWGDGKPYQBT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN2O7S/c1-14-4-7-17(8-5-14)34(30,31)26-13-16(10-19(22(28)32-2)25-23(29)33-3)18-9-6-15(11-20(18)26)21(27)12-24/h4-9,11,13,19H,10,12H2,1-3H3,(H,25,29)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate?
methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate has a molecular weight of 506.96 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 101193921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).