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

C26H23ClN4O2 — CID 46880727

IUPAC[(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)nc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C26H23ClN4O2/c1-17-16-30(12-13-31(17)26(33)19-7-6-18-10-11-28-24(18)14-19)25(32)20-8-9-23(29-15-20)21-4-2-3-5-22(21)27/h2-11,14-15,17,28H,12-13,16H2,1H3/t17-/m0/s1
InChIKeyXEHQXDOCWMOAJG-KRWDZBQOSA-N
MW458.95 g/mol
LogP4.87
Rot. Bonds3

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

[(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone (PubChem CID 46880727) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone.

Molecular Properties

Compound Name[(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone
PubChem CID46880727
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name[(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)nc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C26H23ClN4O2/c1-17-16-30(12-13-31(17)26(33)19-7-6-18-10-11-28-24(18)14-19)25(32)20-8-9-23(29-15-20)21-4-2-3-5-22(21)27/h2-11,14-15,17,28H,12-13,16H2,1H3/t17-/m0/s1
InChIKeyXEHQXDOCWMOAJG-KRWDZBQOSA-N
XLogP4.87
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone (CID 46880727) is [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone is C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)nc2)CCN1C(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The InChIKey is XEHQXDOCWMOAJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-17-16-30(12-13-31(17)26(33)19-7-6-18-10-11-28-24(18)14-19)25(32)20-8-9-23(29-15-20)21-4-2-3-5-22(21)27/h2-11,14-15,17,28H,12-13,16H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
[(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone has a molecular weight of 458.95 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 46880727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).