3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid

C36H37ClN4O4 — CID 118394876

IUPAC3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44)
InChIKeyFKUJYVRFABPJCM-UHFFFAOYSA-N
MW625.17 g/mol
LogP7.29
Rot. Bonds9

About 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid

3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid (PubChem CID 118394876) has the molecular formula C36H37ClN4O4 and a molecular weight of 625.17 g/mol. Its IUPAC name is 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid
PubChem CID118394876
Molecular FormulaC36H37ClN4O4
Molecular Weight625.17 g/mol
Exact Mass624.25
IUPAC Name3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44)
InChIKeyFKUJYVRFABPJCM-UHFFFAOYSA-N
XLogP7.29
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.17
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid (CID 118394876) is 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid?
The InChIKey is FKUJYVRFABPJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44).
What are the key properties of 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid?
3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid has a molecular weight of 625.17 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 118394876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).