2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

C33H44N6 — CID 140939045

IUPAC2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCc1ccc(N2CCC(NCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C33H44N6/c1-24(2)37-15-17-39(18-16-37)33(11-4-12-33)23-35-28-9-13-38(14-10-28)29-7-5-25(3)30(21-29)32-20-27-19-26(22-34)6-8-31(27)36-32/h5-8,19-21,24,28,35-36H,4,9-18,23H2,1-3H3
InChIKeyQFCUBSQXIPMETR-UHFFFAOYSA-N
MW524.76 g/mol
LogP5.52
Rot. Bonds7

About 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 140939045) has the molecular formula C33H44N6 and a molecular weight of 524.76 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID140939045
Molecular FormulaC33H44N6
Molecular Weight524.76 g/mol
Exact Mass524.36
IUPAC Name2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCc1ccc(N2CCC(NCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C33H44N6/c1-24(2)37-15-17-39(18-16-37)33(11-4-12-33)23-35-28-9-13-38(14-10-28)29-7-5-25(3)30(21-29)32-20-27-19-26(22-34)6-8-31(27)36-32/h5-8,19-21,24,28,35-36H,4,9-18,23H2,1-3H3
InChIKeyQFCUBSQXIPMETR-UHFFFAOYSA-N
XLogP5.52
TPSA61.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.76
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 140939045) is 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is Cc1ccc(N2CCC(NCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1.
What is the InChIKey of 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is QFCUBSQXIPMETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6/c1-24(2)37-15-17-39(18-16-37)33(11-4-12-33)23-35-28-9-13-38(14-10-28)29-7-5-25(3)30(21-29)32-20-27-19-26(22-34)6-8-31(27)36-32/h5-8,19-21,24,28,35-36H,4,9-18,23H2,1-3H3.
What are the key properties of 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 524.76 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 140939045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).