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

C39H39Cl2N5O4 — CID 166730651

IUPAC6-[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
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2ccc4c(C(=O)O)cn(C)c4c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-28-29-12-13-31(40)34(33-23(4)42-44(7)24(33)5)36(29)46-22(3)18-45(38(47)37(28)46)25-10-11-27-30(39(48)49)19-43(6)32(27)17-25/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)
InChIKeyHDTRAPUGAHKUPL-UHFFFAOYSA-N
MW712.68 g/mol
LogP9.01
Rot. Bonds8

About 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

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 (PubChem CID 166730651) has the molecular formula C39H39Cl2N5O4 and a molecular weight of 712.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID166730651
Molecular FormulaC39H39Cl2N5O4
Molecular Weight712.68 g/mol
Exact Mass711.24
IUPAC Name6-[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
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2ccc4c(C(=O)O)cn(C)c4c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-28-29-12-13-31(40)34(33-23(4)42-44(7)24(33)5)36(29)46-22(3)18-45(38(47)37(28)46)25-10-11-27-30(39(48)49)19-43(6)32(27)17-25/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)
InChIKeyHDTRAPUGAHKUPL-UHFFFAOYSA-N
XLogP9.01
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2ccc4c(C(=O)O)cn(C)c4c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 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?
The InChIKey is HDTRAPUGAHKUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-28-29-12-13-31(40)34(33-23(4)42-44(7)24(33)5)36(29)46-22(3)18-45(38(47)37(28)46)25-10-11-27-30(39(48)49)19-43(6)32(27)17-25/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49).
What are the key properties of 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?
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 has a molecular weight of 712.68 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166730651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).