methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate

C22H26N2O5S — CID 58101866

IUPACmethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C)=N2
InChIInChI=1S/C22H26N2O5S/c1-14-10-19(28-4)11-15(2)21(14)30(26,27)24(3)9-8-18-13-17-12-16(22(25)29-5)6-7-20(17)23-18/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyXETJBVGUNZZRDP-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.44
Rot. Bonds7

About methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate

methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate (PubChem CID 58101866) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate
PubChem CID58101866
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C)=N2
InChIInChI=1S/C22H26N2O5S/c1-14-10-19(28-4)11-15(2)21(14)30(26,27)24(3)9-8-18-13-17-12-16(22(25)29-5)6-7-20(17)23-18/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyXETJBVGUNZZRDP-UHFFFAOYSA-N
XLogP3.44
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate?
The IUPAC name of methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate (CID 58101866) is methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate is COC(=O)c1ccc2c(c1)CC(CCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C)=N2.
What is the InChIKey of methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate?
The InChIKey is XETJBVGUNZZRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14-10-19(28-4)11-15(2)21(14)30(26,27)24(3)9-8-18-13-17-12-16(22(25)29-5)6-7-20(17)23-18/h6-7,10-12H,8-9,13H2,1-5H3.
What are the key properties of methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate?
methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylate is sourced from PubChem (CID 58101866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).