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

C28H27FN2O3 — CID 139561196

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3CC2CC2)c1F
InChIInChI=1S/C28H27FN2O3/c29-28-21(15-30)5-3-6-23(28)24-12-19(13-25-22(24)10-11-31(25)16-18-8-9-18)17-34-26-7-2-1-4-20(26)14-27(32)33/h1-7,10-13,18H,8-9,14-17,30H2,(H,32,33)
InChIKeyORCNNFYMOSZVEH-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.52
Rot. Bonds9

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

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561196) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561196
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3CC2CC2)c1F
InChIInChI=1S/C28H27FN2O3/c29-28-21(15-30)5-3-6-23(28)24-12-19(13-25-22(24)10-11-31(25)16-18-8-9-18)17-34-26-7-2-1-4-20(26)14-27(32)33/h1-7,10-13,18H,8-9,14-17,30H2,(H,32,33)
InChIKeyORCNNFYMOSZVEH-UHFFFAOYSA-N
XLogP5.52
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid (CID 139561196) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3CC2CC2)c1F.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is ORCNNFYMOSZVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c29-28-21(15-30)5-3-6-23(28)24-12-19(13-25-22(24)10-11-31(25)16-18-8-9-18)17-34-26-7-2-1-4-20(26)14-27(32)33/h1-7,10-13,18H,8-9,14-17,30H2,(H,32,33).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 458.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).