tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate

C20H27N3O3 — CID 60587797

IUPACtert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCC(C(=O)c1c[nH]c2ccccc12)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27N3O3/c1-14(18(24)16-13-21-17-8-6-5-7-15(16)17)22-9-11-23(12-10-22)19(25)26-20(2,3)4/h5-8,13-14,21H,9-12H2,1-4H3
InChIKeyXXWBZQSZIJWLRJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 60587797) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID60587797
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nametert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCC(C(=O)c1c[nH]c2ccccc12)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27N3O3/c1-14(18(24)16-13-21-17-8-6-5-7-15(16)17)22-9-11-23(12-10-22)19(25)26-20(2,3)4/h5-8,13-14,21H,9-12H2,1-4H3
InChIKeyXXWBZQSZIJWLRJ-UHFFFAOYSA-N
XLogP3.29
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56792883
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 41045642
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
1-(1H-indol-3-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 46662835
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
(2R)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 99802307
2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 51281818
(2R)-1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 99978373
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 46614830
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 60587797) is tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate is CC(C(=O)c1c[nH]c2ccccc12)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is XXWBZQSZIJWLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(18(24)16-13-21-17-8-6-5-7-15(16)17)22-9-11-23(12-10-22)19(25)26-20(2,3)4/h5-8,13-14,21H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 60587797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).