methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C21H23ClN4O3 — CID 86974503

IUPACmethyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1c(C)nn(CCCl)c1C)CC3
InChIInChI=1S/C21H23ClN4O3/c1-12-19(13(2)26(24-12)9-7-22)20(27)25-8-6-18-16(11-25)15-10-14(21(28)29-3)4-5-17(15)23-18/h4-5,10,23H,6-9,11H2,1-3H3
InChIKeyWLAWVVFCBFCLNL-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 86974503) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID86974503
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Namemethyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1c(C)nn(CCCl)c1C)CC3
InChIInChI=1S/C21H23ClN4O3/c1-12-19(13(2)26(24-12)9-7-22)20(27)25-8-6-18-16(11-25)15-10-14(21(28)29-3)4-5-17(15)23-18/h4-5,10,23H,6-9,11H2,1-3H3
InChIKeyWLAWVVFCBFCLNL-UHFFFAOYSA-N
XLogP3.21
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32759505
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 38497321
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
methyl 2-(6-oxo-1H-pyridazine-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756299
methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 55829996
methyl 2-(5-bromo-2-hydroxybenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757429
methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30857791
methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 78895990
methyl 2-[3-(prop-2-ynylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758767
methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30863859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 86974503) is methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1c(C)nn(CCCl)c1C)CC3.
What is the InChIKey of methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is WLAWVVFCBFCLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-12-19(13(2)26(24-12)9-7-22)20(27)25-8-6-18-16(11-25)15-10-14(21(28)29-3)4-5-17(15)23-18/h4-5,10,23H,6-9,11H2,1-3H3.
What are the key properties of methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 86974503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).