[(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone

C17H27N3O2 — CID 136582578

IUPAC[(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2cc3c([nH]2)CCCC3)C[C@H](C)N1CCO
InChIInChI=1S/C17H27N3O2/c1-12-10-19(11-13(2)20(12)7-8-21)17(22)16-9-14-5-3-4-6-15(14)18-16/h9,12-13,18,21H,3-8,10-11H2,1-2H3/t12-,13+
InChIKeyNHNBRBAHIIJWHZ-BETUJISGSA-N
MW305.42 g/mol
LogP1.42
Rot. Bonds3

About [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone

[(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone (PubChem CID 136582578) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
PubChem CID136582578
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name[(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2cc3c([nH]2)CCCC3)C[C@H](C)N1CCO
InChIInChI=1S/C17H27N3O2/c1-12-10-19(11-13(2)20(12)7-8-21)17(22)16-9-14-5-3-4-6-15(14)18-16/h9,12-13,18,21H,3-8,10-11H2,1-2H3/t12-,13+
InChIKeyNHNBRBAHIIJWHZ-BETUJISGSA-N
XLogP1.42
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone?
The IUPAC name of [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone (CID 136582578) is [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone.
What is the SMILES notation for [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone?
The canonical SMILES for [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone is C[C@@H]1CN(C(=O)c2cc3c([nH]2)CCCC3)C[C@H](C)N1CCO.
What is the InChIKey of [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone?
The InChIKey is NHNBRBAHIIJWHZ-BETUJISGSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12-10-19(11-13(2)20(12)7-8-21)17(22)16-9-14-5-3-4-6-15(14)18-16/h9,12-13,18,21H,3-8,10-11H2,1-2H3/t12-,13+.
What are the key properties of [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone?
[(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone has a molecular weight of 305.42 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone is sourced from PubChem (CID 136582578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).