N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide

C24H28ClN3O5S — CID 90080177

IUPACN-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H28ClN3O5S/c1-15-13-18(14-16(2)22(15)25)33-11-6-8-20-19-7-4-5-9-21(19)27-23(20)24(30)28-34(31,32)12-10-26-17(3)29/h4-5,7,9,13-14,27H,6,8,10-12H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyJZXOPFNWUSAZOE-UHFFFAOYSA-N
MW506.02 g/mol
LogP3.65
Rot. Bonds10

About N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide

N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 90080177) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
PubChem CID90080177
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC NameN-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H28ClN3O5S/c1-15-13-18(14-16(2)22(15)25)33-11-6-8-20-19-7-4-5-9-21(19)27-23(20)24(30)28-34(31,32)12-10-26-17(3)29/h4-5,7,9,13-14,27H,6,8,10-12H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyJZXOPFNWUSAZOE-UHFFFAOYSA-N
XLogP3.65
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The IUPAC name of N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (CID 90080177) is N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is CC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The InChIKey is JZXOPFNWUSAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-15-13-18(14-16(2)22(15)25)33-11-6-8-20-19-7-4-5-9-21(19)27-23(20)24(30)28-34(31,32)12-10-26-17(3)29/h4-5,7,9,13-14,27H,6,8,10-12H2,1-3H3,(H,26,29)(H,28,30).
What are the key properties of N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 506.02 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90080177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).