[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone

C30H33N3O2 — CID 21100681

IUPAC[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone
SMILESCOc1cc2[nH]c(C)cc2cc1C(=O)N1C[C@H](C)N(C(c2ccccc2)c2ccccc2)C[C@H]1C
InChIInChI=1S/C30H33N3O2/c1-20-15-25-16-26(28(35-4)17-27(25)31-20)30(34)33-19-21(2)32(18-22(33)3)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,21-22,29,31H,18-19H2,1-4H3/t21-,22+/m0/s1
InChIKeySWEDWZRXPHIQGA-FCHUYYIVSA-N
MW467.61 g/mol
LogP5.81
Rot. Bonds5

About [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone

[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone (PubChem CID 21100681) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone
PubChem CID21100681
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone
SMILESCOc1cc2[nH]c(C)cc2cc1C(=O)N1C[C@H](C)N(C(c2ccccc2)c2ccccc2)C[C@H]1C
InChIInChI=1S/C30H33N3O2/c1-20-15-25-16-26(28(35-4)17-27(25)31-20)30(34)33-19-21(2)32(18-22(33)3)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,21-22,29,31H,18-19H2,1-4H3/t21-,22+/m0/s1
InChIKeySWEDWZRXPHIQGA-FCHUYYIVSA-N
XLogP5.81
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone?
The IUPAC name of [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone (CID 21100681) is [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone.
What is the SMILES notation for [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone?
The canonical SMILES for [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone is COc1cc2[nH]c(C)cc2cc1C(=O)N1C[C@H](C)N(C(c2ccccc2)c2ccccc2)C[C@H]1C.
What is the InChIKey of [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone?
The InChIKey is SWEDWZRXPHIQGA-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-20-15-25-16-26(28(35-4)17-27(25)31-20)30(34)33-19-21(2)32(18-22(33)3)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-17,21-22,29,31H,18-19H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone?
[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone has a molecular weight of 467.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone is sourced from PubChem (CID 21100681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).