2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid

C23H21N3O3 — CID 139561791

IUPAC2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ccc23)ccn1
InChIInChI=1S/C23H21N3O3/c24-13-18-11-16(5-7-25-18)20-9-15(10-21-19(20)6-8-26-21)14-29-22-4-2-1-3-17(22)12-23(27)28/h1-11,26H,12-14,24H2,(H,27,28)
InChIKeyIWJBBHNZVXJCMW-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.89
Rot. Bonds7

About 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561791) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561791
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ccc23)ccn1
InChIInChI=1S/C23H21N3O3/c24-13-18-11-16(5-7-25-18)20-9-15(10-21-19(20)6-8-26-21)14-29-22-4-2-1-3-17(22)12-23(27)28/h1-11,26H,12-14,24H2,(H,27,28)
InChIKeyIWJBBHNZVXJCMW-UHFFFAOYSA-N
XLogP3.89
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid (CID 139561791) is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid is NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ccc23)ccn1.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is IWJBBHNZVXJCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c24-13-18-11-16(5-7-25-18)20-9-15(10-21-19(20)6-8-26-21)14-29-22-4-2-1-3-17(22)12-23(27)28/h1-11,26H,12-14,24H2,(H,27,28).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 387.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).