2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid

C21H24N2O5S — CID 58101825

IUPAC2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC2=Nc3c(CC(=O)O)cccc3C2)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-13-8-18(28-4)9-14(2)21(13)29(26,27)23(3)12-17-10-15-6-5-7-16(11-19(24)25)20(15)22-17/h5-9H,10-12H2,1-4H3,(H,24,25)
InChIKeyPBCMCNUWYBOIBW-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.89
Rot. Bonds7

About 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid

2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid (PubChem CID 58101825) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid
PubChem CID58101825
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC2=Nc3c(CC(=O)O)cccc3C2)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-13-8-18(28-4)9-14(2)21(13)29(26,27)23(3)12-17-10-15-6-5-7-16(11-19(24)25)20(15)22-17/h5-9H,10-12H2,1-4H3,(H,24,25)
InChIKeyPBCMCNUWYBOIBW-UHFFFAOYSA-N
XLogP2.89
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid?
The IUPAC name of 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid (CID 58101825) is 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid?
The canonical SMILES for 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid is COc1cc(C)c(S(=O)(=O)N(C)CC2=Nc3c(CC(=O)O)cccc3C2)c(C)c1.
What is the InChIKey of 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid?
The InChIKey is PBCMCNUWYBOIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-8-18(28-4)9-14(2)21(13)29(26,27)23(3)12-17-10-15-6-5-7-16(11-19(24)25)20(15)22-17/h5-9H,10-12H2,1-4H3,(H,24,25).
What are the key properties of 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid?
2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid has a molecular weight of 416.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-3H-indol-7-yl]acetic acid is sourced from PubChem (CID 58101825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).