5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile

C23H32N4O3 — CID 170064601

IUPAC5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile
SMILESCc1c(C=O)ccc2c1cc(C#N)n2CC(C)N1CCN(C(O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N4O3/c1-16(25-8-10-26(11-9-25)22(29)30-23(3,4)5)14-27-19(13-24)12-20-17(2)18(15-28)6-7-21(20)27/h6-7,12,15-16,22,29H,8-11,14H2,1-5H3
InChIKeyOBYIHCUHJIGQLL-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.73
Rot. Bonds6

About 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile

5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile (PubChem CID 170064601) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile.

Molecular Properties

Compound Name5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile
PubChem CID170064601
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile
SMILESCc1c(C=O)ccc2c1cc(C#N)n2CC(C)N1CCN(C(O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N4O3/c1-16(25-8-10-26(11-9-25)22(29)30-23(3,4)5)14-27-19(13-24)12-20-17(2)18(15-28)6-7-21(20)27/h6-7,12,15-16,22,29H,8-11,14H2,1-5H3
InChIKeyOBYIHCUHJIGQLL-UHFFFAOYSA-N
XLogP2.73
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile?
The IUPAC name of 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile (CID 170064601) is 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile.
What is the SMILES notation for 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile?
The canonical SMILES for 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile is Cc1c(C=O)ccc2c1cc(C#N)n2CC(C)N1CCN(C(O)OC(C)(C)C)CC1.
What is the InChIKey of 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile?
The InChIKey is OBYIHCUHJIGQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-16(25-8-10-26(11-9-25)22(29)30-23(3,4)5)14-27-19(13-24)12-20-17(2)18(15-28)6-7-21(20)27/h6-7,12,15-16,22,29H,8-11,14H2,1-5H3.
What are the key properties of 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile?
5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile has a molecular weight of 412.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile is sourced from PubChem (CID 170064601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).