1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one

C22H18ClN3O2 — CID 22022397

IUPAC1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1
InChIInChI=1S/C22H18ClN3O2/c1-2-20(27)18-11-24-22(25-18)21(28)17-13-26(19-6-4-3-5-16(17)19)12-14-7-9-15(23)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,25)
InChIKeyXYFUKAMDWIJWOL-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.89
Rot. Bonds6

About 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one

1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one (PubChem CID 22022397) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one
PubChem CID22022397
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1
InChIInChI=1S/C22H18ClN3O2/c1-2-20(27)18-11-24-22(25-18)21(28)17-13-26(19-6-4-3-5-16(17)19)12-14-7-9-15(23)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,25)
InChIKeyXYFUKAMDWIJWOL-UHFFFAOYSA-N
XLogP4.89
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one (CID 22022397) is 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one is CCC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1.
What is the InChIKey of 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one?
The InChIKey is XYFUKAMDWIJWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-2-20(27)18-11-24-22(25-18)21(28)17-13-26(19-6-4-3-5-16(17)19)12-14-7-9-15(23)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,25).
What are the key properties of 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one?
1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one has a molecular weight of 391.86 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one is sourced from PubChem (CID 22022397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).