2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide

C26H29N5O3 — CID 44761897

IUPAC2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
SMILESCOc1ccc(OC)c(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2cc(C)nn2C)c1
InChIInChI=1S/C26H29N5O3/c1-16-13-23(30(2)29-16)28-24(32)15-31-12-11-19-18-7-5-6-8-21(18)27-25(19)26(31)20-14-17(33-3)9-10-22(20)34-4/h5-10,13-14,26-27H,11-12,15H2,1-4H3,(H,28,32)
InChIKeyNMXQPCIJCJZOJX-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.81
Rot. Bonds6

About 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide

2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide (PubChem CID 44761897) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
PubChem CID44761897
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
SMILESCOc1ccc(OC)c(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2cc(C)nn2C)c1
InChIInChI=1S/C26H29N5O3/c1-16-13-23(30(2)29-16)28-24(32)15-31-12-11-19-18-7-5-6-8-21(18)27-25(19)26(31)20-14-17(33-3)9-10-22(20)34-4/h5-10,13-14,26-27H,11-12,15H2,1-4H3,(H,28,32)
InChIKeyNMXQPCIJCJZOJX-UHFFFAOYSA-N
XLogP3.81
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 45190684
2-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-propylacetamide
CID 29020571
[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 44758871
[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 44758795
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol
CID 46968066
(1R)-N-(4-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745382
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 42121348
N-(2,5-dimethylpyrazol-3-yl)-2-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 129349963
N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920765
(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92820069

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide (CID 44761897) is 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide is COc1ccc(OC)c(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2cc(C)nn2C)c1.
What is the InChIKey of 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
The InChIKey is NMXQPCIJCJZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-16-13-23(30(2)29-16)28-24(32)15-31-12-11-19-18-7-5-6-8-21(18)27-25(19)26(31)20-14-17(33-3)9-10-22(20)34-4/h5-10,13-14,26-27H,11-12,15H2,1-4H3,(H,28,32).
What are the key properties of 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide?
2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide has a molecular weight of 459.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide is sourced from PubChem (CID 44761897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).