2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid

C22H24N2O4S — CID 175234917

IUPAC2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(S(=O)(=O)CC=Cc1ccccc1CN)c(C)n2CC(=O)O
InChIInChI=1S/C22H24N2O4S/c1-15-9-10-20-19(12-15)22(16(2)24(20)14-21(25)26)29(27,28)11-5-8-17-6-3-4-7-18(17)13-23/h3-10,12H,11,13-14,23H2,1-2H3,(H,25,26)
InChIKeyVLZOMSVKZXYRDX-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.29
Rot. Bonds7

About 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid

2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid (PubChem CID 175234917) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid
PubChem CID175234917
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(S(=O)(=O)CC=Cc1ccccc1CN)c(C)n2CC(=O)O
InChIInChI=1S/C22H24N2O4S/c1-15-9-10-20-19(12-15)22(16(2)24(20)14-21(25)26)29(27,28)11-5-8-17-6-3-4-7-18(17)13-23/h3-10,12H,11,13-14,23H2,1-2H3,(H,25,26)
InChIKeyVLZOMSVKZXYRDX-UHFFFAOYSA-N
XLogP3.29
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid (CID 175234917) is 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid is Cc1ccc2c(c1)c(S(=O)(=O)CC=Cc1ccccc1CN)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid?
The InChIKey is VLZOMSVKZXYRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-9-10-20-19(12-15)22(16(2)24(20)14-21(25)26)29(27,28)11-5-8-17-6-3-4-7-18(17)13-23/h3-10,12H,11,13-14,23H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid?
2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid has a molecular weight of 412.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 175234917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).