methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C23H21N3O4S — CID 32759232

IUPACmethyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1nc(-c2cccs2)oc1C)CC3
InChIInChI=1S/C23H21N3O4S/c1-13-19(25-22(30-13)20-4-3-9-31-20)11-21(27)26-8-7-18-16(12-26)15-10-14(23(28)29-2)5-6-17(15)24-18/h3-6,9-10,24H,7-8,11-12H2,1-2H3
InChIKeyWVKLRWJFJBPEKO-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.11
Rot. Bonds4

About methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 32759232) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID32759232
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Namemethyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1nc(-c2cccs2)oc1C)CC3
InChIInChI=1S/C23H21N3O4S/c1-13-19(25-22(30-13)20-4-3-9-31-20)11-21(27)26-8-7-18-16(12-26)15-10-14(23(28)29-2)5-6-17(15)24-18/h3-6,9-10,24H,7-8,11-12H2,1-2H3
InChIKeyWVKLRWJFJBPEKO-UHFFFAOYSA-N
XLogP4.11
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate with MolForge

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Related Compounds

methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32759505
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757120
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
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 46542401
methyl 2-(3-pyridin-3-ylpropanoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757949
methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30863859
1-[(3S)-3-ethoxypyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 136586915
1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 30858260
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119580049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 32759232) is methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1nc(-c2cccs2)oc1C)CC3.
What is the InChIKey of methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is WVKLRWJFJBPEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-13-19(25-22(30-13)20-4-3-9-31-20)11-21(27)26-8-7-18-16(12-26)15-10-14(23(28)29-2)5-6-17(15)24-18/h3-6,9-10,24H,7-8,11-12H2,1-2H3.
What are the key properties of methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 32759232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).