4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide

C39H40ClN5O2S — CID 144800782

IUPAC4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide
SMILESCc1cc(OCCCc2c(C)n(Cc3ccc(C(=O)NSc4ccccn4)cc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C39H40ClN5O2S/c1-24-21-31(22-25(2)37(24)40)47-20-10-13-32-27(4)45(38-33(32)11-9-12-34(38)36-26(3)42-44(6)28(36)5)23-29-15-17-30(18-16-29)39(46)43-48-35-14-7-8-19-41-35/h7-9,11-12,14-19,21-22H,10,13,20,23H2,1-6H3,(H,43,46)
InChIKeyYBXWMBIVRLLZJQ-UHFFFAOYSA-N
MW678.30 g/mol
LogP9.13
Rot. Bonds11

About 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide

4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide (PubChem CID 144800782) has the molecular formula C39H40ClN5O2S and a molecular weight of 678.30 g/mol. Its IUPAC name is 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide.

Molecular Properties

Compound Name4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide
PubChem CID144800782
Molecular FormulaC39H40ClN5O2S
Molecular Weight678.30 g/mol
Exact Mass677.26
IUPAC Name4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide
SMILESCc1cc(OCCCc2c(C)n(Cc3ccc(C(=O)NSc4ccccn4)cc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C39H40ClN5O2S/c1-24-21-31(22-25(2)37(24)40)47-20-10-13-32-27(4)45(38-33(32)11-9-12-34(38)36-26(3)42-44(6)28(36)5)23-29-15-17-30(18-16-29)39(46)43-48-35-14-7-8-19-41-35/h7-9,11-12,14-19,21-22H,10,13,20,23H2,1-6H3,(H,43,46)
InChIKeyYBXWMBIVRLLZJQ-UHFFFAOYSA-N
XLogP9.13
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.30
LogP ≤ 59.13
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide?
The IUPAC name of 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide (CID 144800782) is 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide.
What is the SMILES notation for 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide?
The canonical SMILES for 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide is Cc1cc(OCCCc2c(C)n(Cc3ccc(C(=O)NSc4ccccn4)cc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide?
The InChIKey is YBXWMBIVRLLZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN5O2S/c1-24-21-31(22-25(2)37(24)40)47-20-10-13-32-27(4)45(38-33(32)11-9-12-34(38)36-26(3)42-44(6)28(36)5)23-29-15-17-30(18-16-29)39(46)43-48-35-14-7-8-19-41-35/h7-9,11-12,14-19,21-22H,10,13,20,23H2,1-6H3,(H,43,46).
What are the key properties of 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide?
4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide has a molecular weight of 678.30 g/mol, XLogP of 9.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-2-ylsulfanylbenzamide is sourced from PubChem (CID 144800782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).