3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid

C38H35Cl3N4O5 — CID 169298787

IUPAC3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc4c(Cl)c(C(=O)O)oc24)C3=O)cc(C)c1Cl
InChIInChI=1S/C38H35Cl3N4O5/c1-18-15-23(16-19(2)31(18)40)49-14-8-10-24-25-12-13-27(39)30(29-21(4)42-43(6)22(29)5)33(25)45-20(3)17-44(37(46)34(24)45)28-11-7-9-26-32(41)36(38(47)48)50-35(26)28/h7,9,11-13,15-16,20H,8,10,14,17H2,1-6H3,(H,47,48)/t20-/m1/s1
InChIKeyFGXSFMSSOJPGQB-HXUWFJFHSA-N
MW734.08 g/mol
LogP9.91
Rot. Bonds8

About 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid

3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid (PubChem CID 169298787) has the molecular formula C38H35Cl3N4O5 and a molecular weight of 734.08 g/mol. Its IUPAC name is 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid
PubChem CID169298787
Molecular FormulaC38H35Cl3N4O5
Molecular Weight734.08 g/mol
Exact Mass732.17
IUPAC Name3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc4c(Cl)c(C(=O)O)oc24)C3=O)cc(C)c1Cl
InChIInChI=1S/C38H35Cl3N4O5/c1-18-15-23(16-19(2)31(18)40)49-14-8-10-24-25-12-13-27(39)30(29-21(4)42-43(6)22(29)5)33(25)45-20(3)17-44(37(46)34(24)45)28-11-7-9-26-32(41)36(38(47)48)50-35(26)28/h7,9,11-13,15-16,20H,8,10,14,17H2,1-6H3,(H,47,48)/t20-/m1/s1
InChIKeyFGXSFMSSOJPGQB-HXUWFJFHSA-N
XLogP9.91
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.08
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

7-[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-3-carboxylic acid
CID 166730456
3-[(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]-1-methylindole-2-carboxylic acid
CID 169299037
3-[(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]quinoline-2-carboxylic acid
CID 169298778
8-[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]-6-methylquinoline-3-carboxylic acid
CID 166730548
6-[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-methylindole-3-carboxylic acid
CID 166730651
4-[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-methyl-6-phenylmethoxyindole-2-carboxylic acid
CID 142748278
7-[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-(3-methoxypropyl)-5-methylindole-2-carboxylic acid
CID 166730569
7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid
CID 166730380
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
7-[(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]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid
CID 157178483
7-[(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]-4-methoxy-1H-indole-3-carboxylic acid
CID 145363622
3-[(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]-1-[(3-methyloxetan-3-yl)methyl]indole-2-carboxylic acid
CID 174110048

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid (CID 169298787) is 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc4c(Cl)c(C(=O)O)oc24)C3=O)cc(C)c1Cl.
What is the InChIKey of 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid?
The InChIKey is FGXSFMSSOJPGQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C38H35Cl3N4O5/c1-18-15-23(16-19(2)31(18)40)49-14-8-10-24-25-12-13-27(39)30(29-21(4)42-43(6)22(29)5)33(25)45-20(3)17-44(37(46)34(24)45)28-11-7-9-26-32(41)36(38(47)48)50-35(26)28/h7,9,11-13,15-16,20H,8,10,14,17H2,1-6H3,(H,47,48)/t20-/m1/s1.
What are the key properties of 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid?
3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid has a molecular weight of 734.08 g/mol, XLogP of 9.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[(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]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 169298787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).