methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate

C11H10ClNO3 — CID 138958458

IUPACmethyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate
SMILESCOC(=O)c1c(Cl)cc(CO)c2[nH]ccc12
InChIInChI=1S/C11H10ClNO3/c1-16-11(15)9-7-2-3-13-10(7)6(5-14)4-8(9)12/h2-4,13-14H,5H2,1H3
InChIKeyQUKAERNVWHZDOW-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.10
Rot. Bonds2

About methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate

methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate (PubChem CID 138958458) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate
PubChem CID138958458
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate
SMILESCOC(=O)c1c(Cl)cc(CO)c2[nH]ccc12
InChIInChI=1S/C11H10ClNO3/c1-16-11(15)9-7-2-3-13-10(7)6(5-14)4-8(9)12/h2-4,13-14H,5H2,1H3
InChIKeyQUKAERNVWHZDOW-UHFFFAOYSA-N
XLogP2.10
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate?
The IUPAC name of methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate (CID 138958458) is methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate?
The canonical SMILES for methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate is COC(=O)c1c(Cl)cc(CO)c2[nH]ccc12.
What is the InChIKey of methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate?
The InChIKey is QUKAERNVWHZDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-16-11(15)9-7-2-3-13-10(7)6(5-14)4-8(9)12/h2-4,13-14H,5H2,1H3.
What are the key properties of methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate?
methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate has a molecular weight of 239.66 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate is sourced from PubChem (CID 138958458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).