tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate

C25H36BrN3O2 — CID 176561949

IUPACtert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1cc2c(Br)cccc2n1C1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H36BrN3O2/c1-18-16-21-22(26)6-5-7-23(21)29(18)20-10-12-27(13-11-20)17-19-8-14-28(15-9-19)24(30)31-25(2,3)4/h5-7,16,19-20H,8-15,17H2,1-4H3
InChIKeyUHGBGWRFRHACOT-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.00
Rot. Bonds3

About tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 176561949) has the molecular formula C25H36BrN3O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID176561949
Molecular FormulaC25H36BrN3O2
Molecular Weight490.49 g/mol
Exact Mass489.20
IUPAC Nametert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1cc2c(Br)cccc2n1C1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H36BrN3O2/c1-18-16-21-22(26)6-5-7-23(21)29(18)20-10-12-27(13-11-20)17-19-8-14-28(15-9-19)24(30)31-25(2,3)4/h5-7,16,19-20H,8-15,17H2,1-4H3
InChIKeyUHGBGWRFRHACOT-UHFFFAOYSA-N
XLogP6.00
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 176561949) is tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate is Cc1cc2c(Br)cccc2n1C1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is UHGBGWRFRHACOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BrN3O2/c1-18-16-21-22(26)6-5-7-23(21)29(18)20-10-12-27(13-11-20)17-19-8-14-28(15-9-19)24(30)31-25(2,3)4/h5-7,16,19-20H,8-15,17H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 176561949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).