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

C27H25FN2O5S — CID 139561738

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F
InChIInChI=1S/C27H25FN2O5S/c28-27-19(15-29)5-3-6-22(27)23-12-17(16-35-25-7-2-1-4-18(25)14-26(31)32)13-24-21(23)10-11-30(24)36(33,34)20-8-9-20/h1-7,10-13,20H,8-9,14-16,29H2,(H,31,32)
InChIKeyZHNBANRQJCSXBM-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.45
Rot. Bonds9

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

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561738) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561738
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F
InChIInChI=1S/C27H25FN2O5S/c28-27-19(15-29)5-3-6-22(27)23-12-17(16-35-25-7-2-1-4-18(25)14-26(31)32)13-24-21(23)10-11-30(24)36(33,34)20-8-9-20/h1-7,10-13,20H,8-9,14-16,29H2,(H,31,32)
InChIKeyZHNBANRQJCSXBM-UHFFFAOYSA-N
XLogP4.45
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.45
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-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561738) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is ZHNBANRQJCSXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c28-27-19(15-29)5-3-6-22(27)23-12-17(16-35-25-7-2-1-4-18(25)14-26(31)32)13-24-21(23)10-11-30(24)36(33,34)20-8-9-20/h1-7,10-13,20H,8-9,14-16,29H2,(H,31,32).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 508.57 g/mol, XLogP of 4.45, 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-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).