(3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one

C23H22ClN3O — CID 102573995

IUPAC(3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one
SMILESCC(C)n1ccnc1C(=O)C[C@@H](c1ccc(Cl)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H22ClN3O/c1-15(2)27-12-11-25-23(27)22(28)14-19(16-7-9-18(24)10-8-16)21-13-17-5-3-4-6-20(17)26-21/h3-13,15,19,26H,14H2,1-2H3/t19-/m0/s1
InChIKeyYUGCUITTXLWUHO-IBGZPJMESA-N
MW391.90 g/mol
LogP6.00
Rot. Bonds6

About (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one

(3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one (PubChem CID 102573995) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one
PubChem CID102573995
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one
SMILESCC(C)n1ccnc1C(=O)C[C@@H](c1ccc(Cl)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H22ClN3O/c1-15(2)27-12-11-25-23(27)22(28)14-19(16-7-9-18(24)10-8-16)21-13-17-5-3-4-6-20(17)26-21/h3-13,15,19,26H,14H2,1-2H3/t19-/m0/s1
InChIKeyYUGCUITTXLWUHO-IBGZPJMESA-N
XLogP6.00
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one (CID 102573995) is (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one is CC(C)n1ccnc1C(=O)C[C@@H](c1ccc(Cl)cc1)c1cc2ccccc2[nH]1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one?
The InChIKey is YUGCUITTXLWUHO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-15(2)27-12-11-25-23(27)22(28)14-19(16-7-9-18(24)10-8-16)21-13-17-5-3-4-6-20(17)26-21/h3-13,15,19,26H,14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one?
(3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one has a molecular weight of 391.90 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(1H-indol-2-yl)-1-(1-propan-2-ylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 102573995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).