N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C21H26N4O4 — CID 71858625

IUPACN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCOc1cc(OC)c2cc(CCCNC(=O)C(=O)c3c(C)nn(C)c3C)[nH]c2c1
InChIInChI=1S/C21H26N4O4/c1-12-19(13(2)25(3)24-12)20(26)21(27)22-8-6-7-14-9-16-17(23-14)10-15(28-4)11-18(16)29-5/h9-11,23H,6-8H2,1-5H3,(H,22,27)
InChIKeyIMBVKIRVHPMVPJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.47
Rot. Bonds8

About N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 71858625) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID71858625
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCOc1cc(OC)c2cc(CCCNC(=O)C(=O)c3c(C)nn(C)c3C)[nH]c2c1
InChIInChI=1S/C21H26N4O4/c1-12-19(13(2)25(3)24-12)20(26)21(27)22-8-6-7-14-9-16-17(23-14)10-15(28-4)11-18(16)29-5/h9-11,23H,6-8H2,1-5H3,(H,22,27)
InChIKeyIMBVKIRVHPMVPJ-UHFFFAOYSA-N
XLogP2.47
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 71858625) is N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is COc1cc(OC)c2cc(CCCNC(=O)C(=O)c3c(C)nn(C)c3C)[nH]c2c1.
What is the InChIKey of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is IMBVKIRVHPMVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12-19(13(2)25(3)24-12)20(26)21(27)22-8-6-7-14-9-16-17(23-14)10-15(28-4)11-18(16)29-5/h9-11,23H,6-8H2,1-5H3,(H,22,27).
What are the key properties of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 398.46 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 71858625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).