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

C29H23BrN2O3S — CID 22083990

IUPAC3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide
SMILESCc1[nH]c2ccc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)cc2c1Cc1ccc2ccccc2c1Br
InChIInChI=1S/C29H23BrN2O3S/c1-19-25(17-22-12-11-21-9-5-6-10-24(21)28(22)30)26-18-23(13-14-27(26)31-19)29(33)32-36(34,35)16-15-20-7-3-2-4-8-20/h2-16,18,31H,17H2,1H3,(H,32,33)/b16-15+
InChIKeyZQXDXCYCHDWBNP-FOCLMDBBSA-N
MW559.49 g/mol
LogP6.71
Rot. Bonds6

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

3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide (PubChem CID 22083990) has the molecular formula C29H23BrN2O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide
PubChem CID22083990
Molecular FormulaC29H23BrN2O3S
Molecular Weight559.49 g/mol
Exact Mass558.06
IUPAC Name3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide
SMILESCc1[nH]c2ccc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)cc2c1Cc1ccc2ccccc2c1Br
InChIInChI=1S/C29H23BrN2O3S/c1-19-25(17-22-12-11-21-9-5-6-10-24(21)28(22)30)26-18-23(13-14-27(26)31-19)29(33)32-36(34,35)16-15-20-7-3-2-4-8-20/h2-16,18,31H,17H2,1H3,(H,32,33)/b16-15+
InChIKeyZQXDXCYCHDWBNP-FOCLMDBBSA-N
XLogP6.71
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide?
The IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide (CID 22083990) is 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide?
The canonical SMILES for 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide is Cc1[nH]c2ccc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)cc2c1Cc1ccc2ccccc2c1Br.
What is the InChIKey of 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide?
The InChIKey is ZQXDXCYCHDWBNP-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H23BrN2O3S/c1-19-25(17-22-12-11-21-9-5-6-10-24(21)28(22)30)26-18-23(13-14-27(26)31-19)29(33)32-36(34,35)16-15-20-7-3-2-4-8-20/h2-16,18,31H,17H2,1H3,(H,32,33)/b16-15+.
What are the key properties of 3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide?
3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 6.71, 6 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)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide is sourced from PubChem (CID 22083990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).