3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide

C26H25BrN2O3S — CID 22083989

IUPAC3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide
SMILESCCC/C=C/S(=O)(=O)NC(=O)c1ccc2[nH]c(C)c(Cc3ccc4ccccc4c3Br)c2c1
InChIInChI=1S/C26H25BrN2O3S/c1-3-4-7-14-33(31,32)29-26(30)20-12-13-24-23(16-20)22(17(2)28-24)15-19-11-10-18-8-5-6-9-21(18)25(19)27/h5-14,16,28H,3-4,15H2,1-2H3,(H,29,30)/b14-7+
InChIKeyPLEAYGWAHWRAFT-VGOFMYFVSA-N
MW525.47 g/mol
LogP6.36
Rot. Bonds7

About 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide

3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide (PubChem CID 22083989) has the molecular formula C26H25BrN2O3S and a molecular weight of 525.47 g/mol. Its IUPAC name is 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide
PubChem CID22083989
Molecular FormulaC26H25BrN2O3S
Molecular Weight525.47 g/mol
Exact Mass524.08
IUPAC Name3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide
SMILESCCC/C=C/S(=O)(=O)NC(=O)c1ccc2[nH]c(C)c(Cc3ccc4ccccc4c3Br)c2c1
InChIInChI=1S/C26H25BrN2O3S/c1-3-4-7-14-33(31,32)29-26(30)20-12-13-24-23(16-20)22(17(2)28-24)15-19-11-10-18-8-5-6-9-21(18)25(19)27/h5-14,16,28H,3-4,15H2,1-2H3,(H,29,30)/b14-7+
InChIKeyPLEAYGWAHWRAFT-VGOFMYFVSA-N
XLogP6.36
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide?
The IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide (CID 22083989) is 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide?
The canonical SMILES for 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide is CCC/C=C/S(=O)(=O)NC(=O)c1ccc2[nH]c(C)c(Cc3ccc4ccccc4c3Br)c2c1.
What is the InChIKey of 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide?
The InChIKey is PLEAYGWAHWRAFT-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H25BrN2O3S/c1-3-4-7-14-33(31,32)29-26(30)20-12-13-24-23(16-20)22(17(2)28-24)15-19-11-10-18-8-5-6-9-21(18)25(19)27/h5-14,16,28H,3-4,15H2,1-2H3,(H,29,30)/b14-7+.
What are the key properties of 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide?
3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide has a molecular weight of 525.47 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonyl-1H-indole-5-carboxamide is sourced from PubChem (CID 22083989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).