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

C25H24N2O3 — CID 139561534

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C25H24N2O3/c1-27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-30-24-8-3-2-6-20(24)14-25(28)29/h2-13H,14-16,26H2,1H3,(H,28,29)
InChIKeyPPONUPCUGZHSQM-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.51
Rot. Bonds7

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

2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561534) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561534
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C25H24N2O3/c1-27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-30-24-8-3-2-6-20(24)14-25(28)29/h2-13H,14-16,26H2,1H3,(H,28,29)
InChIKeyPPONUPCUGZHSQM-UHFFFAOYSA-N
XLogP4.51
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.51
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)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561534) is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid is Cn1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is PPONUPCUGZHSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-30-24-8-3-2-6-20(24)14-25(28)29/h2-13H,14-16,26H2,1H3,(H,28,29).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 4.51, 7 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)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).