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

C20H21NO5 — CID 118563781

IUPACmethyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12
InChIInChI=1S/C20H21NO5/c1-25-20(24)7-16-9-21-19-3-2-17(8-18(16)19)26-12-15-5-13(10-22)4-14(6-15)11-23/h2-6,8-9,21-23H,7,10-12H2,1H3
InChIKeyPWVJTSJJJIPICN-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.45
Rot. Bonds7

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

methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate (PubChem CID 118563781) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate
PubChem CID118563781
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12
InChIInChI=1S/C20H21NO5/c1-25-20(24)7-16-9-21-19-3-2-17(8-18(16)19)26-12-15-5-13(10-22)4-14(6-15)11-23/h2-6,8-9,21-23H,7,10-12H2,1H3
InChIKeyPWVJTSJJJIPICN-UHFFFAOYSA-N
XLogP2.45
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
5-(phenylmethoxy)-1H-indole-3-carbaldehyde
CID 81398
N-Acetyl-5-benzyloxytryptamine
CID 563605
Methyl alpha-(aminomethyl)-5-methoxy-1H-indole-3-acetate
CID 71987

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate (CID 118563781) is methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12.
What is the InChIKey of methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate?
The InChIKey is PWVJTSJJJIPICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-20(24)7-16-9-21-19-3-2-17(8-18(16)19)26-12-15-5-13(10-22)4-14(6-15)11-23/h2-6,8-9,21-23H,7,10-12H2,1H3.
What are the key properties of methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate?
methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate has a molecular weight of 355.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate is sourced from PubChem (CID 118563781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).