tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate

C18H25N3O2 — CID 138619216

IUPACtert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate
SMILESCN1CCN(c2ccc3cn(C(=O)OC(C)(C)C)cc3c2)CC1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-12-14-5-6-16(11-15(14)13-21)20-9-7-19(4)8-10-20/h5-6,11-13H,7-10H2,1-4H3
InChIKeyMSVRJAIKOJOZDO-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate

tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate (PubChem CID 138619216) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate
PubChem CID138619216
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate
SMILESCN1CCN(c2ccc3cn(C(=O)OC(C)(C)C)cc3c2)CC1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-12-14-5-6-16(11-15(14)13-21)20-9-7-19(4)8-10-20/h5-6,11-13H,7-10H2,1-4H3
InChIKeyMSVRJAIKOJOZDO-UHFFFAOYSA-N
XLogP3.18
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Tert-butoxycarbonyl)indole
CID 3532980
1-(tert-Butoxycarbonyl)-5-methylindole
CID 11333711
5-Aminoindole, N1-BOC protected
CID 11593831
Tert-butyl 5-[1-(2-methylquinolin-4-yl)ethenyl]indole-1-carboxylate
CID 155566330
1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate
CID 46904863
Tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695
tert-butyl 4-(bromomethyl)-1H-indole-1-carboxylate
CID 12148525
tert-butyl (2S)-2-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 17998953
Tert-butyl 4-[4-(1-benzylindol-3-yl)butanoyl]piperazine-1-carboxylate
CID 44425886
tert-butyl N-[2-(1-methylindol-3-yl)ethyl]-N-[2-(4-phenylphenyl)ethyl]carbamate
CID 134150737
tert-butyl N-[1-(2-morpholin-4-ylethyl)indol-5-yl]carbamate
CID 172438672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate (CID 138619216) is tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate is CN1CCN(c2ccc3cn(C(=O)OC(C)(C)C)cc3c2)CC1.
What is the InChIKey of tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate?
The InChIKey is MSVRJAIKOJOZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-12-14-5-6-16(11-15(14)13-21)20-9-7-19(4)8-10-20/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate?
tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methylpiperazin-1-yl)isoindole-2-carboxylate is sourced from PubChem (CID 138619216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).