tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate

C35H48N4O6 — CID 157268460

IUPACtert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21.CN(CCOc1cccc2cc[nH]c12)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O3.C16H22N2O3/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;1-16(2,3)21-15(19)18(4)10-11-20-13-7-5-6-12-8-9-17-14(12)13/h6-9,12H,4-5,10-11,13-14H2,1-3H3;5-9,17H,10-11H2,1-4H3
InChIKeyAYGMFIJEMCOHHR-UHFFFAOYSA-N
MW620.79 g/mol
LogP7.31
Rot. Bonds8

About tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate

tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate (PubChem CID 157268460) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
PubChem CID157268460
Molecular FormulaC35H48N4O6
Molecular Weight620.79 g/mol
Exact Mass620.36
IUPAC Nametert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21.CN(CCOc1cccc2cc[nH]c12)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O3.C16H22N2O3/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;1-16(2,3)21-15(19)18(4)10-11-20-13-7-5-6-12-8-9-17-14(12)13/h6-9,12H,4-5,10-11,13-14H2,1-3H3;5-9,17H,10-11H2,1-4H3
InChIKeyAYGMFIJEMCOHHR-UHFFFAOYSA-N
XLogP7.31
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Benzyl-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 9838216
6-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-1,3-benzoxazol-2(3H)-one
CID 23647547
[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
1H-4-indolyl 2-[4-(1H-3-indolyl)-1,2,3,6-tetrahydro-1-pyridinyl]ethyl ether
CID 9975609
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-N-(3-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetylamino}-propyl)-acetamide
CID 10696930
1,3-Bis-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-ethyl}-urea
CID 10837858
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
[4-(1H-Indol-3-yl)-butyl]-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 11175450
2-{5-[3-(7-propyl-1H-indol-6-yl)propoxy]indol-1-yl}ethanoic acid
CID 44405121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate?
The IUPAC name of tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate (CID 157268460) is tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate.
What is the SMILES notation for tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate?
The canonical SMILES for tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(OCCN3CCCC3)cccc21.CN(CCOc1cccc2cc[nH]c12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate?
The InChIKey is AYGMFIJEMCOHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.C16H22N2O3/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;1-16(2,3)21-15(19)18(4)10-11-20-13-7-5-6-12-8-9-17-14(12)13/h6-9,12H,4-5,10-11,13-14H2,1-3H3;5-9,17H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate?
tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate has a molecular weight of 620.79 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1H-indol-7-yloxy)ethyl]-N-methylcarbamate;tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate is sourced from PubChem (CID 157268460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).