1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C23H32N4O2 — CID 134804442

IUPAC1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCN1CCN(C2CCOC3(CCN(C(=O)c4cccc5[nH]ccc45)CC3)C2)CC1
InChIInChI=1S/C23H32N4O2/c1-25-12-14-26(15-13-25)18-6-16-29-23(17-18)7-10-27(11-8-23)22(28)20-3-2-4-21-19(20)5-9-24-21/h2-5,9,18,24H,6-8,10-17H2,1H3
InChIKeyFXUBCTDBUADCPZ-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.57
Rot. Bonds2

About 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 134804442) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID134804442
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCN1CCN(C2CCOC3(CCN(C(=O)c4cccc5[nH]ccc45)CC3)C2)CC1
InChIInChI=1S/C23H32N4O2/c1-25-12-14-26(15-13-25)18-6-16-29-23(17-18)7-10-27(11-8-23)22(28)20-3-2-4-21-19(20)5-9-24-21/h2-5,9,18,24H,6-8,10-17H2,1H3
InChIKeyFXUBCTDBUADCPZ-UHFFFAOYSA-N
XLogP2.57
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 134804442) is 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is CN1CCN(C2CCOC3(CCN(C(=O)c4cccc5[nH]ccc45)CC3)C2)CC1.
What is the InChIKey of 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is FXUBCTDBUADCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-25-12-14-26(15-13-25)18-6-16-29-23(17-18)7-10-27(11-8-23)22(28)20-3-2-4-21-19(20)5-9-24-21/h2-5,9,18,24H,6-8,10-17H2,1H3.
What are the key properties of 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 396.54 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-yl-[4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 134804442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).