tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate

C26H39N3O3 — CID 58950852

IUPACtert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C26H39N3O3/c1-26(2,3)32-25(31)29-12-8-19(9-13-29)16-21(18-30)28-14-10-20(11-15-28)23-17-27-24-7-5-4-6-22(23)24/h4-7,17,19-21,27,30H,8-16,18H2,1-3H3
InChIKeyNXKYDNGPAAVZIM-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 58950852) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate
PubChem CID58950852
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Nametert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C26H39N3O3/c1-26(2,3)32-25(31)29-12-8-19(9-13-29)16-21(18-30)28-14-10-20(11-15-28)23-17-27-24-7-5-4-6-22(23)24/h4-7,17,19-21,27,30H,8-16,18H2,1-3H3
InChIKeyNXKYDNGPAAVZIM-UHFFFAOYSA-N
XLogP4.75
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate (CID 58950852) is tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is NXKYDNGPAAVZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-26(2,3)32-25(31)29-12-8-19(9-13-29)16-21(18-30)28-14-10-20(11-15-28)23-17-27-24-7-5-4-6-22(23)24/h4-7,17,19-21,27,30H,8-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 441.62 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 58950852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).