3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide

C31H39ClN4O4S — CID 122422731

IUPAC3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide
SMILESCCn1nc(C)c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C)n(CCC(=O)NS(C)(=O)=O)c23)c1C
InChIInChI=1S/C31H39ClN4O4S/c1-8-36-23(6)29(21(4)33-36)27-12-9-11-26-25(13-10-16-40-24-17-19(2)30(32)20(3)18-24)22(5)35(31(26)27)15-14-28(37)34-41(7,38)39/h9,11-12,17-18H,8,10,13-16H2,1-7H3,(H,34,37)
InChIKeyPOFOPFGZYSAHPW-UHFFFAOYSA-N
MW599.20 g/mol
LogP6.20
Rot. Bonds11

About 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide

3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide (PubChem CID 122422731) has the molecular formula C31H39ClN4O4S and a molecular weight of 599.20 g/mol. Its IUPAC name is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide
PubChem CID122422731
Molecular FormulaC31H39ClN4O4S
Molecular Weight599.20 g/mol
Exact Mass598.24
IUPAC Name3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide
SMILESCCn1nc(C)c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C)n(CCC(=O)NS(C)(=O)=O)c23)c1C
InChIInChI=1S/C31H39ClN4O4S/c1-8-36-23(6)29(21(4)33-36)27-12-9-11-26-25(13-10-16-40-24-17-19(2)30(32)20(3)18-24)22(5)35(31(26)27)15-14-28(37)34-41(7,38)39/h9,11-12,17-18H,8,10,13-16H2,1-7H3,(H,34,37)
InChIKeyPOFOPFGZYSAHPW-UHFFFAOYSA-N
XLogP6.20
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 56.20
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]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide (CID 122422731) is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide is CCn1nc(C)c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C)n(CCC(=O)NS(C)(=O)=O)c23)c1C.
What is the InChIKey of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide?
The InChIKey is POFOPFGZYSAHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O4S/c1-8-36-23(6)29(21(4)33-36)27-12-9-11-26-25(13-10-16-40-24-17-19(2)30(32)20(3)18-24)22(5)35(31(26)27)15-14-28(37)34-41(7,38)39/h9,11-12,17-18H,8,10,13-16H2,1-7H3,(H,34,37).
What are the key properties of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide?
3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide has a molecular weight of 599.20 g/mol, XLogP of 6.20, 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]-7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylindol-1-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 122422731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).