methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate

C17H18ClN3O3 — CID 155412988

IUPACmethyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)c(-c3c(CO)nn(C)c3C)c2c1C
InChIInChI=1S/C17H18ClN3O3/c1-8-13-11(19-16(8)17(23)24-4)6-5-10(18)15(13)14-9(2)21(3)20-12(14)7-22/h5-6,19,22H,7H2,1-4H3
InChIKeyIADXHWVHEZMNCH-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.12
Rot. Bonds3

About methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate

methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate (PubChem CID 155412988) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate
PubChem CID155412988
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Namemethyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)c(-c3c(CO)nn(C)c3C)c2c1C
InChIInChI=1S/C17H18ClN3O3/c1-8-13-11(19-16(8)17(23)24-4)6-5-10(18)15(13)14-9(2)21(3)20-12(14)7-22/h5-6,19,22H,7H2,1-4H3
InChIKeyIADXHWVHEZMNCH-UHFFFAOYSA-N
XLogP3.12
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate (CID 155412988) is methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Cl)c(-c3c(CO)nn(C)c3C)c2c1C.
What is the InChIKey of methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate?
The InChIKey is IADXHWVHEZMNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-8-13-11(19-16(8)17(23)24-4)6-5-10(18)15(13)14-9(2)21(3)20-12(14)7-22/h5-6,19,22H,7H2,1-4H3.
What are the key properties of methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate?
methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 155412988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).