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

C27H43N3O3 — CID 143208430

IUPACtert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C25H37N3O3.C2H6/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;1-2/h4-7,16,18-19,23,26,29H,8-15,17H2,1-3H3;1-2H3
InChIKeyBKBKNJZBMLGHHI-UHFFFAOYSA-N
MW457.66 g/mol
LogP5.38
Rot. Bonds4

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

tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane (PubChem CID 143208430) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane
PubChem CID143208430
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC Nametert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C25H37N3O3.C2H6/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;1-2/h4-7,16,18-19,23,26,29H,8-15,17H2,1-3H3;1-2H3
InChIKeyBKBKNJZBMLGHHI-UHFFFAOYSA-N
XLogP5.38
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.38
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;ethane?
The IUPAC name of tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane (CID 143208430) is tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane is CC.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;ethane?
The InChIKey is BKBKNJZBMLGHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3.C2H6/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;1-2/h4-7,16,18-19,23,26,29H,8-15,17H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;ethane has a molecular weight of 457.66 g/mol, XLogP of 5.38, 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;ethane is sourced from PubChem (CID 143208430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).