tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate

C19H26N2O3 — CID 23544628

IUPACtert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(22)21-12-9-15-16(21)7-6-8-17(15)23-14-13-20-10-4-5-11-20/h6-9,12H,4-5,10-11,13-14H2,1-3H3
InChIKeySEFBFNYHSIGJGV-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate

tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate (PubChem CID 23544628) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
PubChem CID23544628
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(22)21-12-9-15-16(21)7-6-8-17(15)23-14-13-20-10-4-5-11-20/h6-9,12H,4-5,10-11,13-14H2,1-3H3
InChIKeySEFBFNYHSIGJGV-UHFFFAOYSA-N
XLogP3.90
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate (CID 23544628) is tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21.
What is the InChIKey of tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate?
The InChIKey is SEFBFNYHSIGJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)24-18(22)21-12-9-15-16(21)7-6-8-17(15)23-14-13-20-10-4-5-11-20/h6-9,12H,4-5,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate?
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate is sourced from PubChem (CID 23544628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).