methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate

C23H25ClN2O5S — CID 142427922

IUPACmethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIInChI=1S/C23H25ClN2O5S/c1-14(25-21(27)20-13-16-12-17(24)8-11-19(16)26(20)4)15-6-9-18(10-7-15)32(29,30)23(2,3)22(28)31-5/h6-14H,1-5H3,(H,25,27)/t14-/m1/s1
InChIKeyFUXUWQIWRAMQSI-CQSZACIVSA-N
MW476.98 g/mol
LogP4.05
Rot. Bonds6

About methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate

methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate (PubChem CID 142427922) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate
PubChem CID142427922
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Namemethyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIInChI=1S/C23H25ClN2O5S/c1-14(25-21(27)20-13-16-12-17(24)8-11-19(16)26(20)4)15-6-9-18(10-7-15)32(29,30)23(2,3)22(28)31-5/h6-14H,1-5H3,(H,25,27)/t14-/m1/s1
InChIKeyFUXUWQIWRAMQSI-CQSZACIVSA-N
XLogP4.05
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate (CID 142427922) is methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate is COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1.
What is the InChIKey of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate?
The InChIKey is FUXUWQIWRAMQSI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-14(25-21(27)20-13-16-12-17(24)8-11-19(16)26(20)4)15-6-9-18(10-7-15)32(29,30)23(2,3)22(28)31-5/h6-14H,1-5H3,(H,25,27)/t14-/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate?
methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate has a molecular weight of 476.98 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 142427922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).