tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate

C31H34N2O2 — CID 66866480

IUPACtert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc21
InChIInChI=1S/C31H34N2O2/c1-30(2,3)35-29(34)33-18-16-26-20-27(14-15-28(26)33)31(21-24-10-6-4-7-11-24)17-19-32(23-31)22-25-12-8-5-9-13-25/h4-16,18,20H,17,19,21-23H2,1-3H3
InChIKeyLTTYZVYADFLTQV-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.81
Rot. Bonds5

About tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate

tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate (PubChem CID 66866480) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate
PubChem CID66866480
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Nametert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc21
InChIInChI=1S/C31H34N2O2/c1-30(2,3)35-29(34)33-18-16-26-20-27(14-15-28(26)33)31(21-24-10-6-4-7-11-24)17-19-32(23-31)22-25-12-8-5-9-13-25/h4-16,18,20H,17,19,21-23H2,1-3H3
InChIKeyLTTYZVYADFLTQV-UHFFFAOYSA-N
XLogP6.81
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 5-anilinoindole-1-carboxylate
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4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
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tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl 5-(2-morpholin-4-ylethyl)indole-1-carboxylate
CID 66890074
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate (CID 66866480) is tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc21.
What is the InChIKey of tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate?
The InChIKey is LTTYZVYADFLTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-30(2,3)35-29(34)33-18-16-26-20-27(14-15-28(26)33)31(21-24-10-6-4-7-11-24)17-19-32(23-31)22-25-12-8-5-9-13-25/h4-16,18,20H,17,19,21-23H2,1-3H3.
What are the key properties of tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate?
tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate has a molecular weight of 466.63 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate is sourced from PubChem (CID 66866480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).