ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate

C13H14ClNO3 — CID 14859106

IUPACethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(CO)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H14ClNO3/c1-2-18-13(17)6-10-9-4-3-8(14)5-11(9)15-12(10)7-16/h3-5,15-16H,2,6-7H2,1H3
InChIKeyPBJDZHMXQSAJFT-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.42
Rot. Bonds4

About ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate

ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate (PubChem CID 14859106) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate
PubChem CID14859106
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Nameethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(CO)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H14ClNO3/c1-2-18-13(17)6-10-9-4-3-8(14)5-11(9)15-12(10)7-16/h3-5,15-16H,2,6-7H2,1H3
InChIKeyPBJDZHMXQSAJFT-UHFFFAOYSA-N
XLogP2.42
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-1H-indole-2-carboxylic acid
CID 85584
4,6-Dichloro-1H-indole-2-carboxylic acid
CID 127988
4-chloro-1H-indole-2-carboxylic acid
CID 90561
Mdl-29951
CID 446916
2-(6-chloro-1H-indol-3-yl)acetic acid
CID 325810
5-Chloro-3-methyl-1H-indole-2-carboxylic acid
CID 3159706
Ethyl 6-chloroindole-2-carboxylate
CID 7015027
2-(5-chloro-2-methyl-1H-indol-3-yl)acetic acid
CID 2068157
methyl 6-chloro-1H-indole-2-carboxylate
CID 4715032
SC 49648
CID 195696
SC 50132
CID 195719
3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic Acid
CID 4052279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate (CID 14859106) is ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate is CCOC(=O)Cc1c(CO)[nH]c2cc(Cl)ccc12.
What is the InChIKey of ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate?
The InChIKey is PBJDZHMXQSAJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-18-13(17)6-10-9-4-3-8(14)5-11(9)15-12(10)7-16/h3-5,15-16H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate?
ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate has a molecular weight of 267.71 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 14859106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).