2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid

C27H28N2O5S — CID 139561597

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C27H28N2O5S/c1-18(2)35(32,33)29-11-10-23-24(21-8-5-6-19(12-21)16-28)13-20(14-25(23)29)17-34-26-9-4-3-7-22(26)15-27(30)31/h3-14,18H,15-17,28H2,1-2H3,(H,30,31)
InChIKeyXDLQLTQTHORBQJ-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.56
Rot. Bonds9

About 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561597) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561597
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C27H28N2O5S/c1-18(2)35(32,33)29-11-10-23-24(21-8-5-6-19(12-21)16-28)13-20(14-25(23)29)17-34-26-9-4-3-7-22(26)15-27(30)31/h3-14,18H,15-17,28H2,1-2H3,(H,30,31)
InChIKeyXDLQLTQTHORBQJ-UHFFFAOYSA-N
XLogP4.56
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561597) is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is CC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is XDLQLTQTHORBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-18(2)35(32,33)29-11-10-23-24(21-8-5-6-19(12-21)16-28)13-20(14-25(23)29)17-34-26-9-4-3-7-22(26)15-27(30)31/h3-14,18H,15-17,28H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 492.60 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).