methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate

C14H16BrNO3 — CID 83946726

IUPACmethyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCCO)c2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO3/c1-19-14(18)9-16-8-10(3-2-6-17)12-7-11(15)4-5-13(12)16/h4-5,7-8,17H,2-3,6,9H2,1H3
InChIKeyCRYJKGJCRYMBFM-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.50
Rot. Bonds5

About methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate

methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate (PubChem CID 83946726) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate
PubChem CID83946726
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCCO)c2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO3/c1-19-14(18)9-16-8-10(3-2-6-17)12-7-11(15)4-5-13(12)16/h4-5,7-8,17H,2-3,6,9H2,1H3
InChIKeyCRYJKGJCRYMBFM-UHFFFAOYSA-N
XLogP2.50
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
CID 83946733
methyl 2-[5-bromo-1-(3-hydroxypropyl)indol-3-yl]acetate
CID 83946749
3-(5-bromo-1-propylindol-3-yl)propan-1-ol
CID 83946739
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate
CID 166912125
methyl 2-[5-methyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetate
CID 83949055
2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
CID 83944581
methyl 2-[1-(3-hydroxypropyl)-5-methoxyindol-3-yl]acetate
CID 83944534
methyl 2-[3-(3-aminopropyl)-6-chloro-5-methylindol-1-yl]acetate
CID 83948310
1-(5-bromo-1-ethylindol-3-yl)propan-2-one
CID 117195591
methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126144494
methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126133272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate (CID 83946726) is methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate is COC(=O)Cn1cc(CCCO)c2cc(Br)ccc21.
What is the InChIKey of methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate?
The InChIKey is CRYJKGJCRYMBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-19-14(18)9-16-8-10(3-2-6-17)12-7-11(15)4-5-13(12)16/h4-5,7-8,17H,2-3,6,9H2,1H3.
What are the key properties of methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate?
methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate has a molecular weight of 326.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate is sourced from PubChem (CID 83946726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).