tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate

C25H36N2O4 — CID 176569942

IUPACtert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate
SMILESCc1cccc2c(CC3CCCN(C(=O)OC(C)(C)C)C3)cn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C25H36N2O4/c1-17-10-8-12-20-19(16-27(21(17)20)23(29)31-25(5,6)7)14-18-11-9-13-26(15-18)22(28)30-24(2,3)4/h8,10,12,16,18H,9,11,13-15H2,1-7H3
InChIKeyOCUMNGXFZCDZMV-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.92
Rot. Bonds2

About tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate

tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate (PubChem CID 176569942) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate
PubChem CID176569942
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Nametert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate
SMILESCc1cccc2c(CC3CCCN(C(=O)OC(C)(C)C)C3)cn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C25H36N2O4/c1-17-10-8-12-20-19(16-27(21(17)20)23(29)31-25(5,6)7)14-18-11-9-13-26(15-18)22(28)30-24(2,3)4/h8,10,12,16,18H,9,11,13-15H2,1-7H3
InChIKeyOCUMNGXFZCDZMV-UHFFFAOYSA-N
XLogP5.92
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
CID 68585750
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103851501
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate (CID 176569942) is tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate is Cc1cccc2c(CC3CCCN(C(=O)OC(C)(C)C)C3)cn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate?
The InChIKey is OCUMNGXFZCDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-17-10-8-12-20-19(16-27(21(17)20)23(29)31-25(5,6)7)14-18-11-9-13-26(15-18)22(28)30-24(2,3)4/h8,10,12,16,18H,9,11,13-15H2,1-7H3.
What are the key properties of tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate?
tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 176569942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).