5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid

C38H38Cl2N6O4 — CID 166730709

IUPAC5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(C(=O)O)c4c(cnn4C)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C38H38Cl2N6O4/c1-19-13-26(14-20(2)33(19)40)50-12-8-9-27-28-10-11-30(39)32(31-22(4)42-43(6)23(31)5)35(28)46-21(3)18-45(37(47)36(27)46)25-15-24-17-41-44(7)34(24)29(16-25)38(48)49/h10-11,13-17,21H,8-9,12,18H2,1-7H3,(H,48,49)
InChIKeyZVCHIMSWDCMQFH-UHFFFAOYSA-N
MW713.67 g/mol
LogP8.40
Rot. Bonds8

About 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid

5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid (PubChem CID 166730709) has the molecular formula C38H38Cl2N6O4 and a molecular weight of 713.67 g/mol. Its IUPAC name is 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid.

Molecular Properties

Compound Name5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid
PubChem CID166730709
Molecular FormulaC38H38Cl2N6O4
Molecular Weight713.67 g/mol
Exact Mass712.23
IUPAC Name5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(C(=O)O)c4c(cnn4C)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C38H38Cl2N6O4/c1-19-13-26(14-20(2)33(19)40)50-12-8-9-27-28-10-11-30(39)32(31-22(4)42-43(6)23(31)5)35(28)46-21(3)18-45(37(47)36(27)46)25-15-24-17-41-44(7)34(24)29(16-25)38(48)49/h10-11,13-17,21H,8-9,12,18H2,1-7H3,(H,48,49)
InChIKeyZVCHIMSWDCMQFH-UHFFFAOYSA-N
XLogP8.40
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.67
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid?
The IUPAC name of 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid (CID 166730709) is 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid.
What is the SMILES notation for 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid?
The canonical SMILES for 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(C(=O)O)c4c(cnn4C)c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid?
The InChIKey is ZVCHIMSWDCMQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N6O4/c1-19-13-26(14-20(2)33(19)40)50-12-8-9-27-28-10-11-30(39)32(31-22(4)42-43(6)23(31)5)35(28)46-21(3)18-45(37(47)36(27)46)25-15-24-17-41-44(7)34(24)29(16-25)38(48)49/h10-11,13-17,21H,8-9,12,18H2,1-7H3,(H,48,49).
What are the key properties of 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid?
5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid has a molecular weight of 713.67 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid is sourced from PubChem (CID 166730709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).