tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride

C32H43ClN4O4 — CID 157081420

IUPACtert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cccc2[nH]ccc12.Cl.Cn1ccc2c(OC[C@@H]3CCCN3)cccc21
InChIInChI=1S/C18H24N2O3.C14H18N2O.ClH/c1-18(2,3)23-17(21)20-11-5-6-13(20)12-22-16-8-4-7-15-14(16)9-10-19-15;1-16-9-7-12-13(16)5-2-6-14(12)17-10-11-4-3-8-15-11;/h4,7-10,13,19H,5-6,11-12H2,1-3H3;2,5-7,9,11,15H,3-4,8,10H2,1H3;1H/t13-;11-;/m00./s1
InChIKeyPLLZVJXCWWTUGD-AACOUGHBSA-N
MW583.17 g/mol
LogP6.68
Rot. Bonds6

About tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride

tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride (PubChem CID 157081420) has the molecular formula C32H43ClN4O4 and a molecular weight of 583.17 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride
PubChem CID157081420
Molecular FormulaC32H43ClN4O4
Molecular Weight583.17 g/mol
Exact Mass582.30
IUPAC Nametert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cccc2[nH]ccc12.Cl.Cn1ccc2c(OC[C@@H]3CCCN3)cccc21
InChIInChI=1S/C18H24N2O3.C14H18N2O.ClH/c1-18(2,3)23-17(21)20-11-5-6-13(20)12-22-16-8-4-7-15-14(16)9-10-19-15;1-16-9-7-12-13(16)5-2-6-14(12)17-10-11-4-3-8-15-11;/h4,7-10,13,19H,5-6,11-12H2,1-3H3;2,5-7,9,11,15H,3-4,8,10H2,1H3;1H/t13-;11-;/m00./s1
InChIKeyPLLZVJXCWWTUGD-AACOUGHBSA-N
XLogP6.68
TPSA80.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.17
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
[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
1,1,2,2-tetradeuterio-2-(4-phenylmethoxy-1H-indol-3-yl)-N,N-bis(trideuteriomethyl)ethanamine
CID 164621659

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride (CID 157081420) is tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cccc2[nH]ccc12.Cl.Cn1ccc2c(OC[C@@H]3CCCN3)cccc21.
What is the InChIKey of tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride?
The InChIKey is PLLZVJXCWWTUGD-AACOUGHBSA-N. The full InChI is InChI=1S/C18H24N2O3.C14H18N2O.ClH/c1-18(2,3)23-17(21)20-11-5-6-13(20)12-22-16-8-4-7-15-14(16)9-10-19-15;1-16-9-7-12-13(16)5-2-6-14(12)17-10-11-4-3-8-15-11;/h4,7-10,13,19H,5-6,11-12H2,1-3H3;2,5-7,9,11,15H,3-4,8,10H2,1H3;1H/t13-;11-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride?
tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride has a molecular weight of 583.17 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1H-indol-4-yloxymethyl)pyrrolidine-1-carboxylate;1-methyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]indole;hydrochloride is sourced from PubChem (CID 157081420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).