benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate

C20H21N3O3 — CID 110414727

IUPACbenzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate
SMILESO=C1Cc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2N1
InChIInChI=1S/C20H21N3O3/c24-19-13-16-12-17(6-7-18(16)21-19)22-8-10-23(11-9-22)20(25)26-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,24)
InChIKeyASKOTCILHZBIRE-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.64
Rot. Bonds3

About benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate

benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate (PubChem CID 110414727) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate
PubChem CID110414727
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebenzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate
SMILESO=C1Cc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2N1
InChIInChI=1S/C20H21N3O3/c24-19-13-16-12-17(6-7-18(16)21-19)22-8-10-23(11-9-22)20(25)26-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,24)
InChIKeyASKOTCILHZBIRE-UHFFFAOYSA-N
XLogP2.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2,3-dihydro-1H-indol-6-yl)piperazine-1-carboxylate
CID 133060815
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
N-benzyl-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperazine-1-carboxamide
CID 110640813
benzyl aziridine-1-carboxylate;silane
CID 158496499
(4-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]piperazine-1-carboxylate
CID 25264585
5-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 23363883
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-dihydroindol-2-one
CID 110414687
benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159058886
benzyl 4-[4-(3,4-dihydro-2H-quinoxalin-1-yl)phenyl]piperazine-1-carboxylate
CID 66863213

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate (CID 110414727) is benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate is O=C1Cc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2N1.
What is the InChIKey of benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate?
The InChIKey is ASKOTCILHZBIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19-13-16-12-17(6-7-18(16)21-19)22-8-10-23(11-9-22)20(25)26-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,24).
What are the key properties of benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate?
benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 110414727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).