2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide

C22H19ClN4O2 — CID 20730299

IUPAC2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide
SMILESCCNC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1
InChIInChI=1S/C22H19ClN4O2/c1-2-24-22(29)18-11-25-21(26-18)20(28)17-13-27(19-6-4-3-5-16(17)19)12-14-7-9-15(23)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,29)(H,25,26)
InChIKeyWPDSPFUMHULZHL-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.05
Rot. Bonds6

About 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide

2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide (PubChem CID 20730299) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide
PubChem CID20730299
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide
SMILESCCNC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1
InChIInChI=1S/C22H19ClN4O2/c1-2-24-22(29)18-11-25-21(26-18)20(28)17-13-27(19-6-4-3-5-16(17)19)12-14-7-9-15(23)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,29)(H,25,26)
InChIKeyWPDSPFUMHULZHL-UHFFFAOYSA-N
XLogP4.05
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide (CID 20730299) is 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide is CCNC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide?
The InChIKey is WPDSPFUMHULZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-2-24-22(29)18-11-25-21(26-18)20(28)17-13-27(19-6-4-3-5-16(17)19)12-14-7-9-15(23)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,29)(H,25,26).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide?
2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 20730299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).