tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate

C18H23N3O3 — CID 87356354

IUPACtert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3[nH]cc(C=O)c23)CC1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)21-9-7-20(8-10-21)15-6-4-5-14-16(15)13(12-22)11-19-14/h4-6,11-12,19H,7-10H2,1-3H3
InChIKeyXVRKLHXXGQPFCF-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate

tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate (PubChem CID 87356354) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
PubChem CID87356354
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3[nH]cc(C=O)c23)CC1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)21-9-7-20(8-10-21)15-6-4-5-14-16(15)13(12-22)11-19-14/h4-6,11-12,19H,7-10H2,1-3H3
InChIKeyXVRKLHXXGQPFCF-UHFFFAOYSA-N
XLogP3.04
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate
CID 170979759
tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate
CID 124567123
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate
CID 91301796
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate (CID 87356354) is tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3[nH]cc(C=O)c23)CC1.
What is the InChIKey of tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate?
The InChIKey is XVRKLHXXGQPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)21-9-7-20(8-10-21)15-6-4-5-14-16(15)13(12-22)11-19-14/h4-6,11-12,19H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 87356354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).