1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one

C23H27N5O — CID 56968454

IUPAC1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccnc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1
InChIInChI=1S/C23H27N5O/c1-17-7-12-25-22(26-17)27-14-10-23(11-15-27)9-3-6-21(29)28(23)16-18-4-2-5-20-19(18)8-13-24-20/h2,4-5,7-8,12-13,24H,3,6,9-11,14-16H2,1H3
InChIKeyXLQRCRKBAIIKNV-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.82
Rot. Bonds3

About 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one

1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 56968454) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID56968454
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccnc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1
InChIInChI=1S/C23H27N5O/c1-17-7-12-25-22(26-17)27-14-10-23(11-15-27)9-3-6-21(29)28(23)16-18-4-2-5-20-19(18)8-13-24-20/h2,4-5,7-8,12-13,24H,3,6,9-11,14-16H2,1H3
InChIKeyXLQRCRKBAIIKNV-UHFFFAOYSA-N
XLogP3.82
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one (CID 56968454) is 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one is Cc1ccnc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1.
What is the InChIKey of 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is XLQRCRKBAIIKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17-7-12-25-22(26-17)27-14-10-23(11-15-27)9-3-6-21(29)28(23)16-18-4-2-5-20-19(18)8-13-24-20/h2,4-5,7-8,12-13,24H,3,6,9-11,14-16H2,1H3.
What are the key properties of 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one?
1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 389.50 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-ylmethyl)-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 56968454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).