5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide

C20H21BrN4O2 — CID 166626040

IUPAC5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)cc1
InChIInChI=1S/C20H21BrN4O2/c1-2-9-23-25-19(26)14-5-3-13(4-6-14)12-22-20(27)18-11-15-10-16(21)7-8-17(15)24-18/h3-8,10-11,23-24H,2,9,12H2,1H3,(H,22,27)(H,25,26)
InChIKeyLFXDFXFTOFPLSX-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.50
Rot. Bonds7

About 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide

5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 166626040) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
PubChem CID166626040
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)cc1
InChIInChI=1S/C20H21BrN4O2/c1-2-9-23-25-19(26)14-5-3-13(4-6-14)12-22-20(27)18-11-15-10-16(21)7-8-17(15)24-18/h3-8,10-11,23-24H,2,9,12H2,1H3,(H,22,27)(H,25,26)
InChIKeyLFXDFXFTOFPLSX-UHFFFAOYSA-N
XLogP3.50
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide (CID 166626040) is 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide is CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide?
The InChIKey is LFXDFXFTOFPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-2-9-23-25-19(26)14-5-3-13(4-6-14)12-22-20(27)18-11-15-10-16(21)7-8-17(15)24-18/h3-8,10-11,23-24H,2,9,12H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide?
5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 429.32 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166626040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).