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

C39H40ClN5O3S — CID 123849027

IUPAC3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide
SMILESCc1cc(OCCCc2c(C)n(Cc3cccc(C(=O)NS(=O)c4cccnc4)c3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C39H40ClN5O3S/c1-24-19-31(20-25(2)37(24)40)48-18-10-16-33-27(4)45(38-34(33)14-8-15-35(38)36-26(3)42-44(6)28(36)5)23-29-11-7-12-30(21-29)39(46)43-49(47)32-13-9-17-41-22-32/h7-9,11-15,17,19-22H,10,16,18,23H2,1-6H3,(H,43,46)
InChIKeyAMKXAOWAAIEGSP-UHFFFAOYSA-N
MW694.30 g/mol
LogP8.14
Rot. Bonds11

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

3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide (PubChem CID 123849027) has the molecular formula C39H40ClN5O3S and a molecular weight of 694.30 g/mol. Its IUPAC name is 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide.

Molecular Properties

Compound Name3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide
PubChem CID123849027
Molecular FormulaC39H40ClN5O3S
Molecular Weight694.30 g/mol
Exact Mass693.25
IUPAC Name3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide
SMILESCc1cc(OCCCc2c(C)n(Cc3cccc(C(=O)NS(=O)c4cccnc4)c3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C39H40ClN5O3S/c1-24-19-31(20-25(2)37(24)40)48-18-10-16-33-27(4)45(38-34(33)14-8-15-35(38)36-26(3)42-44(6)28(36)5)23-29-11-7-12-30(21-29)39(46)43-49(47)32-13-9-17-41-22-32/h7-9,11-15,17,19-22H,10,16,18,23H2,1-6H3,(H,43,46)
InChIKeyAMKXAOWAAIEGSP-UHFFFAOYSA-N
XLogP8.14
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.30
LogP ≤ 58.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide?
The IUPAC name of 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide (CID 123849027) is 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide.
What is the SMILES notation for 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide?
The canonical SMILES for 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide is Cc1cc(OCCCc2c(C)n(Cc3cccc(C(=O)NS(=O)c4cccnc4)c3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide?
The InChIKey is AMKXAOWAAIEGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN5O3S/c1-24-19-31(20-25(2)37(24)40)48-18-10-16-33-27(4)45(38-34(33)14-8-15-35(38)36-26(3)42-44(6)28(36)5)23-29-11-7-12-30(21-29)39(46)43-49(47)32-13-9-17-41-22-32/h7-9,11-15,17,19-22H,10,16,18,23H2,1-6H3,(H,43,46).
What are the key properties of 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide?
3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide has a molecular weight of 694.30 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]-N-pyridin-3-ylsulfinylbenzamide is sourced from PubChem (CID 123849027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).