methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate

C23H28N2O4S — CID 25206594

IUPACmethyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate
SMILESCC[C@@H](Cn1ccc2ccc(C(=O)OC)cc21)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H28N2O4S/c1-6-20(24-30(27,28)22-16(3)11-15(2)12-17(22)4)14-25-10-9-18-7-8-19(13-21(18)25)23(26)29-5/h7-13,20,24H,6,14H2,1-5H3/t20-/m0/s1
InChIKeyWHBAFMJBMRZAQD-FQEVSTJZSA-N
MW428.55 g/mol
LogP4.11
Rot. Bonds7

About methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate

methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate (PubChem CID 25206594) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate
PubChem CID25206594
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate
SMILESCC[C@@H](Cn1ccc2ccc(C(=O)OC)cc21)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H28N2O4S/c1-6-20(24-30(27,28)22-16(3)11-15(2)12-17(22)4)14-25-10-9-18-7-8-19(13-21(18)25)23(26)29-5/h7-13,20,24H,6,14H2,1-5H3/t20-/m0/s1
InChIKeyWHBAFMJBMRZAQD-FQEVSTJZSA-N
XLogP4.11
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate with MolForge

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Related Compounds

methyl 1-ethylindole-6-carboxylate
CID 22467242
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[2,3-c]pyridin-1-ylpropan-2-yl)benzenesulfonamide
CID 57473926
N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25205302
N-[(2S)-1-(5-chloro-2-methylindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25206115
N-[(2S)-1-(4-hydroxyphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 72725552
N-[(2S)-1-(3-bromopyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25206274
methyl 1-[[3-(methanesulfonamido)phenyl]methyl]indole-6-carboxylate
CID 69453700
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11683513
methyl 1-[2-(4-chloro-3-methylphenoxy)ethyl]indole-6-carboxylate
CID 4985597
methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
CID 134944324
methyl 1-[1-(methylamino)pentan-3-yl]indole-6-carboxylate
CID 143326148

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate (CID 25206594) is methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate is CC[C@@H](Cn1ccc2ccc(C(=O)OC)cc21)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate?
The InChIKey is WHBAFMJBMRZAQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-6-20(24-30(27,28)22-16(3)11-15(2)12-17(22)4)14-25-10-9-18-7-8-19(13-21(18)25)23(26)29-5/h7-13,20,24H,6,14H2,1-5H3/t20-/m0/s1.
What are the key properties of methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate?
methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]indole-6-carboxylate is sourced from PubChem (CID 25206594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).