methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate

C18H15ClN2O4 — CID 23003296

IUPACmethyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2cc(CO)ccn2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H15ClN2O4/c1-25-16(23)8-13-12-7-11(19)2-3-14(12)21-17(13)18(24)15-6-10(9-22)4-5-20-15/h2-7,21-22H,8-9H2,1H3
InChIKeyDAUFJSPPNBFXBV-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate

methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate (PubChem CID 23003296) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
PubChem CID23003296
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Namemethyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2cc(CO)ccn2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H15ClN2O4/c1-25-16(23)8-13-12-7-11(19)2-3-14(12)21-17(13)18(24)15-6-10(9-22)4-5-20-15/h2-7,21-22H,8-9H2,1H3
InChIKeyDAUFJSPPNBFXBV-UHFFFAOYSA-N
XLogP2.66
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-chloro-2-(4-propylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
CID 23003395
2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
CID 18542242
[5-chloro-2-(4-ethylpyridine-2-carbonyl)-1H-indol-3-yl] acetate
CID 70285355
methyl 2-(2,5-dichloro-1H-indol-3-yl)acetate
CID 70404350
2-[6-chloro-2-(4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
CID 18542262
2-[6-chloro-2-(4-methoxypyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542250
methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
CID 23003535
2-[5-chloro-2-(3,4-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542235
2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542362
methyl 2-[6-chloro-2-(4-chloro-3-fluorobenzoyl)-1H-indol-3-yl]acetate
CID 23003541
2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
CID 18542170
2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate
CID 18542199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate (CID 23003296) is methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate is COC(=O)Cc1c(C(=O)c2cc(CO)ccn2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The InChIKey is DAUFJSPPNBFXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-25-16(23)8-13-12-7-11(19)2-3-14(12)21-17(13)18(24)15-6-10(9-22)4-5-20-15/h2-7,21-22H,8-9H2,1H3.
What are the key properties of methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate has a molecular weight of 358.78 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 23003296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).