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

C25H37N3O3 — CID 58617600

IUPACtert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)28-14-10-19(11-15-28)23(17-29)27-12-8-18(9-13-27)21-16-26-22-7-5-4-6-20(21)22/h4-7,16,18-19,23,26,29H,8-15,17H2,1-3H3
InChIKeyVBZPGZLAURTJNB-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.36
Rot. Bonds4

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

tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58617600) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID58617600
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Nametert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)28-14-10-19(11-15-28)23(17-29)27-12-8-18(9-13-27)21-16-26-22-7-5-4-6-20(21)22/h4-7,16,18-19,23,26,29H,8-15,17H2,1-3H3
InChIKeyVBZPGZLAURTJNB-UHFFFAOYSA-N
XLogP4.36
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate (CID 58617600) is tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is VBZPGZLAURTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)28-14-10-19(11-15-28)23(17-29)27-12-8-18(9-13-27)21-16-26-22-7-5-4-6-20(21)22/h4-7,16,18-19,23,26,29H,8-15,17H2,1-3H3.
What are the key properties of tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58617600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).