2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid

C44H46Cl2N6O3 — CID 137376142

IUPAC2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4ccccc4C(=O)O)CC3)n(Cc3cccnc3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C44H46Cl2N6O3/c1-27-23-31(24-28(2)40(27)46)11-6-7-13-33-34-16-17-36(45)39(38-29(3)48-49(5)30(38)4)41(34)52(26-32-12-10-18-47-25-32)42(33)43(53)51-21-19-50(20-22-51)37-15-9-8-14-35(37)44(54)55/h8-10,12,14-18,23-25H,6-7,11,13,19-22,26H2,1-5H3,(H,54,55)
InChIKeyJEBQBUBDGRAREN-UHFFFAOYSA-N
MW777.80 g/mol
LogP9.25
Rot. Bonds11

About 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid

2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid (PubChem CID 137376142) has the molecular formula C44H46Cl2N6O3 and a molecular weight of 777.80 g/mol. Its IUPAC name is 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid
PubChem CID137376142
Molecular FormulaC44H46Cl2N6O3
Molecular Weight777.80 g/mol
Exact Mass776.30
IUPAC Name2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4ccccc4C(=O)O)CC3)n(Cc3cccnc3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C44H46Cl2N6O3/c1-27-23-31(24-28(2)40(27)46)11-6-7-13-33-34-16-17-36(45)39(38-29(3)48-49(5)30(38)4)41(34)52(26-32-12-10-18-47-25-32)42(33)43(53)51-21-19-50(20-22-51)37-15-9-8-14-35(37)44(54)55/h8-10,12,14-18,23-25H,6-7,11,13,19-22,26H2,1-5H3,(H,54,55)
InChIKeyJEBQBUBDGRAREN-UHFFFAOYSA-N
XLogP9.25
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.80
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid (CID 137376142) is 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid is Cc1cc(CCCCc2c(C(=O)N3CCN(c4ccccc4C(=O)O)CC3)n(Cc3cccnc3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is JEBQBUBDGRAREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46Cl2N6O3/c1-27-23-31(24-28(2)40(27)46)11-6-7-13-33-34-16-17-36(45)39(38-29(3)48-49(5)30(38)4)41(34)52(26-32-12-10-18-47-25-32)42(33)43(53)51-21-19-50(20-22-51)37-15-9-8-14-35(37)44(54)55/h8-10,12,14-18,23-25H,6-7,11,13,19-22,26H2,1-5H3,(H,54,55).
What are the key properties of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid?
2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 777.80 g/mol, XLogP of 9.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 137376142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).