tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate

C18H23N3O4 — CID 164936659

IUPACtert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccc(O)cc3[nH]2)CC1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-8-6-20(7-9-21)16(23)15-10-12-4-5-13(22)11-14(12)19-15/h4-5,10-11,19,22H,6-9H2,1-3H3
InChIKeyHCQRUWKXWHUYQY-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate (PubChem CID 164936659) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
PubChem CID164936659
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccc(O)cc3[nH]2)CC1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-8-6-20(7-9-21)16(23)15-10-12-4-5-13(22)11-14(12)19-15/h4-5,10-11,19,22H,6-9H2,1-3H3
InChIKeyHCQRUWKXWHUYQY-UHFFFAOYSA-N
XLogP2.57
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate (CID 164936659) is tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccc(O)cc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is HCQRUWKXWHUYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-8-6-20(7-9-21)16(23)15-10-12-4-5-13(22)11-14(12)19-15/h4-5,10-11,19,22H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 164936659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).