N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide

C25H24N2O5S — CID 90083863

IUPACN-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H24N2O5S/c1-33(29,30)27-25(28)24-22(21-13-5-6-15-23(21)26-24)14-8-16-31-19-11-7-12-20(17-19)32-18-9-3-2-4-10-18/h2-7,9-13,15,17,26H,8,14,16H2,1H3,(H,27,28)
InChIKeyUPODZIPJMFUUFT-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.66
Rot. Bonds9

About N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide

N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 90083863) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide
PubChem CID90083863
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC NameN-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H24N2O5S/c1-33(29,30)27-25(28)24-22(21-13-5-6-15-23(21)26-24)14-8-16-31-19-11-7-12-20(17-19)32-18-9-3-2-4-10-18/h2-7,9-13,15,17,26H,8,14,16H2,1H3,(H,27,28)
InChIKeyUPODZIPJMFUUFT-UHFFFAOYSA-N
XLogP4.66
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
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-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide?
The IUPAC name of N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide (CID 90083863) is N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide is CS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide?
The InChIKey is UPODZIPJMFUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-33(29,30)27-25(28)24-22(21-13-5-6-15-23(21)26-24)14-8-16-31-19-11-7-12-20(17-19)32-18-9-3-2-4-10-18/h2-7,9-13,15,17,26H,8,14,16H2,1H3,(H,27,28).
What are the key properties of N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide?
N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90083863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).