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

C34H38ClN5O4S — CID 122422729

IUPAC3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-3-ylsulfonylpropanamide
SMILESCc1cc(OCCCc2c(C)n(CCC(=O)NS(=O)(=O)c3cccnc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C34H38ClN5O4S/c1-21-18-26(19-22(2)33(21)35)44-17-9-13-28-24(4)40(16-14-31(41)38-45(42,43)27-10-8-15-36-20-27)34-29(28)11-7-12-30(34)32-23(3)37-39(6)25(32)5/h7-8,10-12,15,18-20H,9,13-14,16-17H2,1-6H3,(H,38,41)
InChIKeyFEJNWLMWZZVHAD-UHFFFAOYSA-N
MW648.23 g/mol
LogP6.54
Rot. Bonds11

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

3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-3-ylsulfonylpropanamide (PubChem CID 122422729) has the molecular formula C34H38ClN5O4S and a molecular weight of 648.23 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]-N-pyridin-3-ylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-3-ylsulfonylpropanamide
PubChem CID122422729
Molecular FormulaC34H38ClN5O4S
Molecular Weight648.23 g/mol
Exact Mass647.23
IUPAC Name3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-3-ylsulfonylpropanamide
SMILESCc1cc(OCCCc2c(C)n(CCC(=O)NS(=O)(=O)c3cccnc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C34H38ClN5O4S/c1-21-18-26(19-22(2)33(21)35)44-17-9-13-28-24(4)40(16-14-31(41)38-45(42,43)27-10-8-15-36-20-27)34-29(28)11-7-12-30(34)32-23(3)37-39(6)25(32)5/h7-8,10-12,15,18-20H,9,13-14,16-17H2,1-6H3,(H,38,41)
InChIKeyFEJNWLMWZZVHAD-UHFFFAOYSA-N
XLogP6.54
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.23
LogP ≤ 56.54
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 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-3-ylsulfonylpropanamide?
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]-N-pyridin-3-ylsulfonylpropanamide (CID 122422729) is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-3-ylsulfonylpropanamide.
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]-N-pyridin-3-ylsulfonylpropanamide?
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]-N-pyridin-3-ylsulfonylpropanamide is Cc1cc(OCCCc2c(C)n(CCC(=O)NS(=O)(=O)c3cccnc3)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]-N-pyridin-3-ylsulfonylpropanamide?
The InChIKey is FEJNWLMWZZVHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O4S/c1-21-18-26(19-22(2)33(21)35)44-17-9-13-28-24(4)40(16-14-31(41)38-45(42,43)27-10-8-15-36-20-27)34-29(28)11-7-12-30(34)32-23(3)37-39(6)25(32)5/h7-8,10-12,15,18-20H,9,13-14,16-17H2,1-6H3,(H,38,41).
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]-N-pyridin-3-ylsulfonylpropanamide?
3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-3-ylsulfonylpropanamide has a molecular weight of 648.23 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-pyridin-3-ylsulfonylpropanamide is sourced from PubChem (CID 122422729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).