[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone

C18H25N3O2 — CID 95350137

IUPAC[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
SMILESCC[C@H](O)CN1CCN(C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H25N3O2/c1-3-14(22)12-20-8-10-21(11-9-20)18(23)17-13(2)19-16-7-5-4-6-15(16)17/h4-7,14,19,22H,3,8-12H2,1-2H3/t14-/m0/s1
InChIKeyRXNZOFJYDGEMKS-AWEZNQCLSA-N
MW315.42 g/mol
LogP2.01
Rot. Bonds4

About [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone

[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone (PubChem CID 95350137) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
PubChem CID95350137
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
SMILESCC[C@H](O)CN1CCN(C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H25N3O2/c1-3-14(22)12-20-8-10-21(11-9-20)18(23)17-13(2)19-16-7-5-4-6-15(16)17/h4-7,14,19,22H,3,8-12H2,1-2H3/t14-/m0/s1
InChIKeyRXNZOFJYDGEMKS-AWEZNQCLSA-N
XLogP2.01
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?
The IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone (CID 95350137) is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?
The canonical SMILES for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone is CC[C@H](O)CN1CCN(C(=O)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?
The InChIKey is RXNZOFJYDGEMKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-14(22)12-20-8-10-21(11-9-20)18(23)17-13(2)19-16-7-5-4-6-15(16)17/h4-7,14,19,22H,3,8-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone has a molecular weight of 315.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone is sourced from PubChem (CID 95350137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).