tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane

C27H37N5O2 — CID 164553944

IUPACtert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(C#N)c[nH]c4c3)cn2)CC1
InChIInChI=1S/C23H25N5O2.2C2H6/c1-23(2,3)30-22(29)28-10-8-27(9-11-28)21-7-5-17(14-26-21)16-4-6-19-18(13-24)15-25-20(19)12-16;2*1-2/h4-7,12,14-15,25H,8-11H2,1-3H3;2*1-2H3
InChIKeyMAABKHHLFUEGQZ-UHFFFAOYSA-N
MW463.63 g/mol
LogP6.21
Rot. Bonds2

About tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane (PubChem CID 164553944) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
PubChem CID164553944
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Nametert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(C#N)c[nH]c4c3)cn2)CC1
InChIInChI=1S/C23H25N5O2.2C2H6/c1-23(2,3)30-22(29)28-10-8-27(9-11-28)21-7-5-17(14-26-21)16-4-6-19-18(13-24)15-25-20(19)12-16;2*1-2/h4-7,12,14-15,25H,8-11H2,1-3H3;2*1-2H3
InChIKeyMAABKHHLFUEGQZ-UHFFFAOYSA-N
XLogP6.21
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 155181405
tert-butyl 4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 134436929
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-[5-[3-cyano-6-(2-methoxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 134435714
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate
CID 25012788
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 175400380
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane (CID 164553944) is tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(C#N)c[nH]c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane?
The InChIKey is MAABKHHLFUEGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.2C2H6/c1-23(2,3)30-22(29)28-10-8-27(9-11-28)21-7-5-17(14-26-21)16-4-6-19-18(13-24)15-25-20(19)12-16;2*1-2/h4-7,12,14-15,25H,8-11H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane has a molecular weight of 463.63 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 164553944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).