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]methyl]benzoic acid

C37H38Cl2N4O4 — CID 118394623

IUPAC3-[[(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(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C37H38Cl2N4O4/c1-20-15-27(16-21(2)33(20)39)47-14-8-11-28-29-12-13-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-7-10-26(17-25)37(45)46/h7,9-10,12-13,15-17,22H,8,11,14,18-19H2,1-6H3,(H,45,46)/t22-/m1/s1
InChIKeyDUUBTZKDWMFQLV-JOCHJYFZSA-N
MW673.64 g/mol
LogP8.51
Rot. Bonds9

About 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]methyl]benzoic acid

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]methyl]benzoic acid (PubChem CID 118394623) has the molecular formula C37H38Cl2N4O4 and a molecular weight of 673.64 g/mol. Its IUPAC name is 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]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(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 CID118394623
Molecular FormulaC37H38Cl2N4O4
Molecular Weight673.64 g/mol
Exact Mass672.23
IUPAC Name3-[[(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(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C37H38Cl2N4O4/c1-20-15-27(16-21(2)33(20)39)47-14-8-11-28-29-12-13-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-7-10-26(17-25)37(45)46/h7,9-10,12-13,15-17,22H,8,11,14,18-19H2,1-6H3,(H,45,46)/t22-/m1/s1
InChIKeyDUUBTZKDWMFQLV-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 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]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]methyl]benzoic acid?
The IUPAC name of 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]methyl]benzoic acid (CID 118394623) is 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]methyl]benzoic acid.
What is the SMILES notation for 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]methyl]benzoic acid?
The canonical SMILES for 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]methyl]benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 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]methyl]benzoic acid?
The InChIKey is DUUBTZKDWMFQLV-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H38Cl2N4O4/c1-20-15-27(16-21(2)33(20)39)47-14-8-11-28-29-12-13-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-7-10-26(17-25)37(45)46/h7,9-10,12-13,15-17,22H,8,11,14,18-19H2,1-6H3,(H,45,46)/t22-/m1/s1.
What are the key properties of 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]methyl]benzoic acid?
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]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 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]methyl]benzoic acid is sourced from PubChem (CID 118394623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).