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

C33H44N4O4 — CID 160632233

IUPACtert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21.c1cc(OCCN2CCCC2)c2cc[nH]c2c1
InChIInChI=1S/C19H26N2O3.C14H18N2O/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;1-2-9-16(8-1)10-11-17-14-5-3-4-13-12(14)6-7-15-13/h6-9,12H,4-5,10-11,13-14H2,1-3H3;3-7,15H,1-2,8-11H2
InChIKeyRIBGXPIEQZXBSS-UHFFFAOYSA-N
MW560.74 g/mol
LogP6.54
Rot. Bonds8

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

tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole (PubChem CID 160632233) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole.

Molecular Properties

Compound Nametert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole
PubChem CID160632233
Molecular FormulaC33H44N4O4
Molecular Weight560.74 g/mol
Exact Mass560.34
IUPAC Nametert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21.c1cc(OCCN2CCCC2)c2cc[nH]c2c1
InChIInChI=1S/C19H26N2O3.C14H18N2O/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;1-2-9-16(8-1)10-11-17-14-5-3-4-13-12(14)6-7-15-13/h6-9,12H,4-5,10-11,13-14H2,1-3H3;3-7,15H,1-2,8-11H2
InChIKeyRIBGXPIEQZXBSS-UHFFFAOYSA-N
XLogP6.54
TPSA71.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Benzyl-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 9838216
[2-(1H-Indol-4-yloxy)-ethyl]-(4-phenyl-butyl)-amine
CID 9861435
1H-4-indolyl 3-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl ether
CID 10222461
O-Benzyl Psilocin
CID 13566983
1H-4-indolyl 2-[4-(1H-3-indolyl)-1,2,3,6-tetrahydro-1-pyridinyl]ethyl ether
CID 9975609
1,3-Bis-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-ethyl}-urea
CID 10837858
[4-(5-Fluoro-1H-indol-3-yl)-cyclohexyl]-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 9821838
1H-4-indolyl 2-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethyl ether
CID 10178015
[2-(1H-Indol-4-yloxy)-ethyl]-[3-(1H-indol-3-yl)-propyl]-amine
CID 11313610
[3-(5-Fluoro-1H-indol-3-yl)propyl]-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 11428089
2-{4-[3-(2-phenyl-7-propyl-1H-indol-6-yloxy)propoxy]-indol-1-yl}ethanoic acid
CID 11663038
4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole
CID 163393950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole?
The IUPAC name of tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole (CID 160632233) is tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole.
What is the SMILES notation for tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole?
The canonical SMILES for tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole is CC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21.c1cc(OCCN2CCCC2)c2cc[nH]c2c1.
What is the InChIKey of tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole?
The InChIKey is RIBGXPIEQZXBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.C14H18N2O/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;1-2-9-16(8-1)10-11-17-14-5-3-4-13-12(14)6-7-15-13/h6-9,12H,4-5,10-11,13-14H2,1-3H3;3-7,15H,1-2,8-11H2.
What are the key properties of tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole?
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole has a molecular weight of 560.74 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate;4-(2-pyrrolidin-1-ylethoxy)-1H-indole is sourced from PubChem (CID 160632233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).