2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid

C19H19NO5 — CID 118563783

IUPAC2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12
InChIInChI=1S/C19H19NO5/c21-9-12-3-13(10-22)5-14(4-12)11-25-16-1-2-18-17(7-16)15(8-20-18)6-19(23)24/h1-5,7-8,20-22H,6,9-11H2,(H,23,24)
InChIKeyQMAJGOZWVRQROM-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.36
Rot. Bonds7

About 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid

2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid (PubChem CID 118563783) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid
PubChem CID118563783
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12
InChIInChI=1S/C19H19NO5/c21-9-12-3-13(10-22)5-14(4-12)11-25-16-1-2-18-17(7-16)15(8-20-18)6-19(23)24/h1-5,7-8,20-22H,6,9-11H2,(H,23,24)
InChIKeyQMAJGOZWVRQROM-UHFFFAOYSA-N
XLogP2.36
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxyindoleacetic Acid
CID 1826
Iptacopan
CID 90467622
5-Methoxyindoleacetic acid
CID 18986
5-Methoxytryptophan
CID 151018
5-Methoxytryptophol
CID 12835
5-(Benzyloxy)tryptamine
CID 89576
5-Hydroxy-1H-indole-3-acetaldehyde
CID 74688
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
5-Benzyloxyindole
CID 14624
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-(phenylmethoxy)-1H-indole-3-carbaldehyde
CID 81398

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid (CID 118563783) is 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid is O=C(O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12.
What is the InChIKey of 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is QMAJGOZWVRQROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c21-9-12-3-13(10-22)5-14(4-12)11-25-16-1-2-18-17(7-16)15(8-20-18)6-19(23)24/h1-5,7-8,20-22H,6,9-11H2,(H,23,24).
What are the key properties of 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid?
2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 341.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 118563783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).