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

C26H25FN4O3 — CID 55829996

IUPACmethyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C)CC3
InChIInChI=1S/C26H25FN4O3/c1-15-20(16(2)31(29-15)19-7-5-18(27)6-8-19)13-25(32)30-11-10-24-22(14-30)21-12-17(26(33)34-3)4-9-23(21)28-24/h4-9,12,28H,10-11,13-14H2,1-3H3
InChIKeyQPJPODHACKUDON-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.02
Rot. Bonds4

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

methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 55829996) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID55829996
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Namemethyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C)CC3
InChIInChI=1S/C26H25FN4O3/c1-15-20(16(2)31(29-15)19-7-5-18(27)6-8-19)13-25(32)30-11-10-24-22(14-30)21-12-17(26(33)34-3)4-9-23(21)28-24/h4-9,12,28H,10-11,13-14H2,1-3H3
InChIKeyQPJPODHACKUDON-UHFFFAOYSA-N
XLogP4.02
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 55930794
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
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-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86974503
methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86860963
methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758663
1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 55760214
methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 78895990
methyl 2-[2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of 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) is methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C)CC3.
What is the InChIKey of methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is QPJPODHACKUDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-15-20(16(2)31(29-15)19-7-5-18(27)6-8-19)13-25(32)30-11-10-24-22(14-30)21-12-17(26(33)34-3)4-9-23(21)28-24/h4-9,12,28H,10-11,13-14H2,1-3H3.
What are the key properties of methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 55829996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).