[4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone

C27H24ClN3O2 — CID 46880629

IUPAC[4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C27H24ClN3O2/c1-18-17-30(14-15-31(18)27(33)22-11-8-20-12-13-29-25(20)16-22)26(32)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1
InChIKeyZMAZHOAGBMLOSO-SFHVURJKSA-N
MW457.96 g/mol
LogP5.47
Rot. Bonds3

About [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone

[4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 46880629) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone
PubChem CID46880629
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name[4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C27H24ClN3O2/c1-18-17-30(14-15-31(18)27(33)22-11-8-20-12-13-29-25(20)16-22)26(32)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1
InChIKeyZMAZHOAGBMLOSO-SFHVURJKSA-N
XLogP5.47
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone (CID 46880629) is [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone?
The InChIKey is ZMAZHOAGBMLOSO-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-18-17-30(14-15-31(18)27(33)22-11-8-20-12-13-29-25(20)16-22)26(32)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1.
What are the key properties of [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone?
[4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 457.96 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 46880629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).