2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one

C23H27N5O — CID 56970857

IUPAC2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIInChI=1S/C23H27N5O/c1-17-7-11-24-22(26-17)27-13-9-23(10-14-27)8-4-12-28(21(23)29)16-18-15-25-20-6-3-2-5-19(18)20/h2-3,5-7,11,15,25H,4,8-10,12-14,16H2,1H3
InChIKeyPJNFKBWIINHXIA-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.68
Rot. Bonds3

About 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one

2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 56970857) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID56970857
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIInChI=1S/C23H27N5O/c1-17-7-11-24-22(26-17)27-13-9-23(10-14-27)8-4-12-28(21(23)29)16-18-15-25-20-6-3-2-5-19(18)20/h2-3,5-7,11,15,25H,4,8-10,12-14,16H2,1H3
InChIKeyPJNFKBWIINHXIA-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 56970857) is 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one is Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is PJNFKBWIINHXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17-7-11-24-22(26-17)27-13-9-23(10-14-27)8-4-12-28(21(23)29)16-18-15-25-20-6-3-2-5-19(18)20/h2-3,5-7,11,15,25H,4,8-10,12-14,16H2,1H3.
What are the key properties of 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 389.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-9-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 56970857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).