tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate

C22H32N4O3 — CID 175593402

IUPACtert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(C(N)=O)c3[nH]c(C)cc23)CC1
InChIInChI=1S/C22H32N4O3/c1-6-26(21(28)29-22(3,4)5)15-9-11-25(12-10-15)18-8-7-16(20(23)27)19-17(18)13-14(2)24-19/h7-8,13,15,24H,6,9-12H2,1-5H3,(H2,23,27)
InChIKeyODWVOMKLTGMXBG-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate

tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate (PubChem CID 175593402) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate
PubChem CID175593402
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(C(N)=O)c3[nH]c(C)cc23)CC1
InChIInChI=1S/C22H32N4O3/c1-6-26(21(28)29-22(3,4)5)15-9-11-25(12-10-15)18-8-7-16(20(23)27)19-17(18)13-14(2)24-19/h7-8,13,15,24H,6,9-12H2,1-5H3,(H2,23,27)
InChIKeyODWVOMKLTGMXBG-UHFFFAOYSA-N
XLogP3.80
TPSA91.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate (CID 175593402) is tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(C(N)=O)c3[nH]c(C)cc23)CC1.
What is the InChIKey of tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate?
The InChIKey is ODWVOMKLTGMXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-6-26(21(28)29-22(3,4)5)15-9-11-25(12-10-15)18-8-7-16(20(23)27)19-17(18)13-14(2)24-19/h7-8,13,15,24H,6,9-12H2,1-5H3,(H2,23,27).
What are the key properties of tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate?
tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate has a molecular weight of 400.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-carbamoyl-2-methyl-1H-indol-4-yl)piperidin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 175593402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).