methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate

C30H29ClN4O6S — CID 24885186

IUPACmethyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C30H29ClN4O6S/c1-17-13-27(18(2)12-21(17)31)42(39,40)35-25-11-7-6-10-23(25)34-29(37)26(35)15-28(36)33-24(30(38)41-3)14-19-16-32-22-9-5-4-8-20(19)22/h4-13,16,24,26,32H,14-15H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyMDFBMFMWHGXAME-UHFFFAOYSA-N
MW609.10 g/mol
LogP4.24
Rot. Bonds8

About methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 24885186) has the molecular formula C30H29ClN4O6S and a molecular weight of 609.10 g/mol. Its IUPAC name is methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID24885186
Molecular FormulaC30H29ClN4O6S
Molecular Weight609.10 g/mol
Exact Mass608.15
IUPAC Namemethyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C30H29ClN4O6S/c1-17-13-27(18(2)12-21(17)31)42(39,40)35-25-11-7-6-10-23(25)34-29(37)26(35)15-28(36)33-24(30(38)41-3)14-19-16-32-22-9-5-4-8-20(19)22/h4-13,16,24,26,32H,14-15H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyMDFBMFMWHGXAME-UHFFFAOYSA-N
XLogP4.24
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.10
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate
CID 22065077
methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate
CID 17458108
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide
CID 69038122
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]propanoate
CID 8682420
methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 24885186) is methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is MDFBMFMWHGXAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O6S/c1-17-13-27(18(2)12-21(17)31)42(39,40)35-25-11-7-6-10-23(25)34-29(37)26(35)15-28(36)33-24(30(38)41-3)14-19-16-32-22-9-5-4-8-20(19)22/h4-13,16,24,26,32H,14-15H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 609.10 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 24885186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).