4-[[(4R)-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]methyl]benzoic acid

C37H38Cl2N4O4 — CID 118394779

IUPAC4-[[(4R)-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]methyl]benzoic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIInChI=1S/C37H38Cl2N4O4/c1-20-16-27(17-21(2)33(20)39)47-15-7-8-28-29-13-14-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-11-26(12-10-25)37(45)46/h9-14,16-17,22H,7-8,15,18-19H2,1-6H3,(H,45,46)/t22-/m1/s1
InChIKeyLGHFURZJMBZNQG-JOCHJYFZSA-N
MW673.64 g/mol
LogP8.51
Rot. Bonds9

About 4-[[(4R)-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]methyl]benzoic acid

4-[[(4R)-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]methyl]benzoic acid (PubChem CID 118394779) has the molecular formula C37H38Cl2N4O4 and a molecular weight of 673.64 g/mol. Its IUPAC name is 4-[[(4R)-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]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4R)-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]methyl]benzoic acid
PubChem CID118394779
Molecular FormulaC37H38Cl2N4O4
Molecular Weight673.64 g/mol
Exact Mass672.23
IUPAC Name4-[[(4R)-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]methyl]benzoic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIInChI=1S/C37H38Cl2N4O4/c1-20-16-27(17-21(2)33(20)39)47-15-7-8-28-29-13-14-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-11-26(12-10-25)37(45)46/h9-14,16-17,22H,7-8,15,18-19H2,1-6H3,(H,45,46)/t22-/m1/s1
InChIKeyLGHFURZJMBZNQG-JOCHJYFZSA-N
XLogP8.51
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.64
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(4R)-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]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-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]methyl]benzoic acid?
The IUPAC name of 4-[[(4R)-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]methyl]benzoic acid (CID 118394779) is 4-[[(4R)-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]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4R)-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]methyl]benzoic acid?
The canonical SMILES for 4-[[(4R)-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]methyl]benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl.
What is the InChIKey of 4-[[(4R)-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]methyl]benzoic acid?
The InChIKey is LGHFURZJMBZNQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H38Cl2N4O4/c1-20-16-27(17-21(2)33(20)39)47-15-7-8-28-29-13-14-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-11-26(12-10-25)37(45)46/h9-14,16-17,22H,7-8,15,18-19H2,1-6H3,(H,45,46)/t22-/m1/s1.
What are the key properties of 4-[[(4R)-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]methyl]benzoic acid?
4-[[(4R)-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]methyl]benzoic acid has a molecular weight of 673.64 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-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]methyl]benzoic acid is sourced from PubChem (CID 118394779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).