2-[(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]-1,5-dimethylindole-3-carboxylic acid

C40H41Cl2N5O4 — CID 169299162

IUPAC2-[(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]-1,5-dimethylindole-3-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C1=O)n2C
InChIInChI=1S/C40H41Cl2N5O4/c1-20-11-14-31-29(16-20)33(40(49)50)38(44(31)7)46-19-23(4)47-36-28(12-13-30(41)34(36)32-24(5)43-45(8)25(32)6)27(37(47)39(46)48)10-9-15-51-26-17-21(2)35(42)22(3)18-26/h11-14,16-18,23H,9-10,15,19H2,1-8H3,(H,49,50)/t23-/m1/s1
InChIKeyAFMASFIJBNIYOW-HSZRJFAPSA-N
MW726.71 g/mol
LogP9.31
Rot. Bonds8

About 2-[(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]-1,5-dimethylindole-3-carboxylic acid

2-[(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]-1,5-dimethylindole-3-carboxylic acid (PubChem CID 169299162) has the molecular formula C40H41Cl2N5O4 and a molecular weight of 726.71 g/mol. Its IUPAC name is 2-[(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]-1,5-dimethylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(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]-1,5-dimethylindole-3-carboxylic acid
PubChem CID169299162
Molecular FormulaC40H41Cl2N5O4
Molecular Weight726.71 g/mol
Exact Mass725.25
IUPAC Name2-[(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]-1,5-dimethylindole-3-carboxylic acid
SMILESCc1ccc2c(c1)c(C(=O)O)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C1=O)n2C
InChIInChI=1S/C40H41Cl2N5O4/c1-20-11-14-31-29(16-20)33(40(49)50)38(44(31)7)46-19-23(4)47-36-28(12-13-30(41)34(36)32-24(5)43-45(8)25(32)6)27(37(47)39(46)48)10-9-15-51-26-17-21(2)35(42)22(3)18-26/h11-14,16-18,23H,9-10,15,19H2,1-8H3,(H,49,50)/t23-/m1/s1
InChIKeyAFMASFIJBNIYOW-HSZRJFAPSA-N
XLogP9.31
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.71
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(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]-1,5-dimethylindole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]-1,5-dimethylindole-3-carboxylic acid?
The IUPAC name of 2-[(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]-1,5-dimethylindole-3-carboxylic acid (CID 169299162) is 2-[(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]-1,5-dimethylindole-3-carboxylic acid.
What is the SMILES notation for 2-[(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]-1,5-dimethylindole-3-carboxylic acid?
The canonical SMILES for 2-[(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]-1,5-dimethylindole-3-carboxylic acid is Cc1ccc2c(c1)c(C(=O)O)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C1=O)n2C.
What is the InChIKey of 2-[(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]-1,5-dimethylindole-3-carboxylic acid?
The InChIKey is AFMASFIJBNIYOW-HSZRJFAPSA-N. The full InChI is InChI=1S/C40H41Cl2N5O4/c1-20-11-14-31-29(16-20)33(40(49)50)38(44(31)7)46-19-23(4)47-36-28(12-13-30(41)34(36)32-24(5)43-45(8)25(32)6)27(37(47)39(46)48)10-9-15-51-26-17-21(2)35(42)22(3)18-26/h11-14,16-18,23H,9-10,15,19H2,1-8H3,(H,49,50)/t23-/m1/s1.
What are the key properties of 2-[(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]-1,5-dimethylindole-3-carboxylic acid?
2-[(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]-1,5-dimethylindole-3-carboxylic acid has a molecular weight of 726.71 g/mol, XLogP of 9.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-1,5-dimethylindole-3-carboxylic acid is sourced from PubChem (CID 169299162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).