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

C23H21N3O3 — CID 138495396

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ncc23)c1
InChIInChI=1S/C23H21N3O3/c24-12-15-4-3-6-17(8-15)19-9-16(10-21-20(19)13-25-26-21)14-29-22-7-2-1-5-18(22)11-23(27)28/h1-10,13H,11-12,14,24H2,(H,25,26)(H,27,28)
InChIKeyJTCUMHAVWAGDBH-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.89
Rot. Bonds7

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

2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 138495396) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid
PubChem CID138495396
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ncc23)c1
InChIInChI=1S/C23H21N3O3/c24-12-15-4-3-6-17(8-15)19-9-16(10-21-20(19)13-25-26-21)14-29-22-7-2-1-5-18(22)11-23(27)28/h1-10,13H,11-12,14,24H2,(H,25,26)(H,27,28)
InChIKeyJTCUMHAVWAGDBH-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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Related Compounds

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 56940946
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methoxyphenyl]prop-2-enoic acid
CID 56941825
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
CID 56941959
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139560830
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561108
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139561174
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561292
3-[4-[(3-phenyl-1H-indazol-6-yl)methoxy]phenyl]butanoic acid
CID 172454416
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561090
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139561468
2-[2-[[4-[2-(Aminomethyl)-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561586
4-(3-aminophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 177377823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid (CID 138495396) is 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]ncc23)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is JTCUMHAVWAGDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c24-12-15-4-3-6-17(8-15)19-9-16(10-21-20(19)13-25-26-21)14-29-22-7-2-1-5-18(22)11-23(27)28/h1-10,13H,11-12,14,24H2,(H,25,26)(H,27,28).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indazol-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-[3-(aminomethyl)phenyl]-1H-indazol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 138495396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).