2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide

C28H30N2O3S — CID 22083987

IUPAC2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2[nH]c(C)c(Cc3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C28H30N2O3S/c1-3-4-8-17-34(32,33)30-28(31)24-15-16-27-26(19-24)25(20(2)29-27)18-21-11-13-23(14-12-21)22-9-6-5-7-10-22/h5-7,9-16,19,29H,3-4,8,17-18H2,1-2H3,(H,30,31)
InChIKeyQVWDKORKXNBCEJ-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.98
Rot. Bonds9

About 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide

2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide (PubChem CID 22083987) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide
PubChem CID22083987
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2[nH]c(C)c(Cc3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C28H30N2O3S/c1-3-4-8-17-34(32,33)30-28(31)24-15-16-27-26(19-24)25(20(2)29-27)18-21-11-13-23(14-12-21)22-9-6-5-7-10-22/h5-7,9-16,19,29H,3-4,8,17-18H2,1-2H3,(H,30,31)
InChIKeyQVWDKORKXNBCEJ-UHFFFAOYSA-N
XLogP5.98
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide?
The IUPAC name of 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide (CID 22083987) is 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide?
The canonical SMILES for 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide is CCCCCS(=O)(=O)NC(=O)c1ccc2[nH]c(C)c(Cc3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide?
The InChIKey is QVWDKORKXNBCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-3-4-8-17-34(32,33)30-28(31)24-15-16-27-26(19-24)25(20(2)29-27)18-21-11-13-23(14-12-21)22-9-6-5-7-10-22/h5-7,9-16,19,29H,3-4,8,17-18H2,1-2H3,(H,30,31).
What are the key properties of 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide?
2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 22083987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).