6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C37H47Cl2N5O5 — CID 166152532

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCN(C(=O)OC(C)(C)C)CC3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C37H47Cl2N5O5/c1-22-20-26(21-23(2)32(22)39)48-19-9-10-27-28-11-12-29(38)31(30-24(3)40-41(8)25(30)4)33(28)44(34(27)35(45)46)18-15-42-13-16-43(17-14-42)36(47)49-37(5,6)7/h11-12,20-21H,9-10,13-19H2,1-8H3,(H,45,46)
InChIKeyFEAOZEFAFVESSN-UHFFFAOYSA-N
MW712.72 g/mol
LogP7.84
Rot. Bonds10

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 166152532) has the molecular formula C37H47Cl2N5O5 and a molecular weight of 712.72 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
PubChem CID166152532
Molecular FormulaC37H47Cl2N5O5
Molecular Weight712.72 g/mol
Exact Mass711.30
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCN(C(=O)OC(C)(C)C)CC3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C37H47Cl2N5O5/c1-22-20-26(21-23(2)32(22)39)48-19-9-10-27-28-11-12-29(38)31(30-24(3)40-41(8)25(30)4)33(28)44(34(27)35(45)46)18-15-42-13-16-43(17-14-42)36(47)49-37(5,6)7/h11-12,20-21H,9-10,13-19H2,1-8H3,(H,45,46)
InChIKeyFEAOZEFAFVESSN-UHFFFAOYSA-N
XLogP7.84
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 166152532) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCN(C(=O)OC(C)(C)C)CC3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The InChIKey is FEAOZEFAFVESSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47Cl2N5O5/c1-22-20-26(21-23(2)32(22)39)48-19-9-10-27-28-11-12-29(38)31(30-24(3)40-41(8)25(30)4)33(28)44(34(27)35(45)46)18-15-42-13-16-43(17-14-42)36(47)49-37(5,6)7/h11-12,20-21H,9-10,13-19H2,1-8H3,(H,45,46).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 712.72 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 166152532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).