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

C27H27FN2O5S — CID 139561684

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C27H27FN2O5S/c1-17(2)36(33,34)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-35-25-9-4-3-6-19(25)14-26(31)32/h3-13,17H,14-16,29H2,1-2H3,(H,31,32)
InChIKeyRYWQNFREFRQUML-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.70
Rot. Bonds9

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

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561684) has the molecular formula C27H27FN2O5S and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561684
Molecular FormulaC27H27FN2O5S
Molecular Weight510.59 g/mol
Exact Mass510.16
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C27H27FN2O5S/c1-17(2)36(33,34)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-35-25-9-4-3-6-19(25)14-26(31)32/h3-13,17H,14-16,29H2,1-2H3,(H,31,32)
InChIKeyRYWQNFREFRQUML-UHFFFAOYSA-N
XLogP4.70
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.70
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)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561684) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is CC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is RYWQNFREFRQUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S/c1-17(2)36(33,34)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-35-25-9-4-3-6-19(25)14-26(31)32/h3-13,17H,14-16,29H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 510.59 g/mol, XLogP of 4.70, 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)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).