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

C28H29N5O — CID 67251096

IUPAC2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc(-c3ccccc3)n1)CC2
InChIInChI=1S/C28H29N5O/c34-26-28(12-6-16-33(26)20-22-19-30-25-10-5-4-9-23(22)25)13-17-32(18-14-28)27-29-15-11-24(31-27)21-7-2-1-3-8-21/h1-5,7-11,15,19,30H,6,12-14,16-18,20H2
InChIKeyBRXQGNPEHXFBHX-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.03
Rot. Bonds4

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

2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67251096) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID67251096
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc(-c3ccccc3)n1)CC2
InChIInChI=1S/C28H29N5O/c34-26-28(12-6-16-33(26)20-22-19-30-25-10-5-4-9-23(22)25)13-17-32(18-14-28)27-29-15-11-24(31-27)21-7-2-1-3-8-21/h1-5,7-11,15,19,30H,6,12-14,16-18,20H2
InChIKeyBRXQGNPEHXFBHX-UHFFFAOYSA-N
XLogP5.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.03
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-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 67251096) is 2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc(-c3ccccc3)n1)CC2.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is BRXQGNPEHXFBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c34-26-28(12-6-16-33(26)20-22-19-30-25-10-5-4-9-23(22)25)13-17-32(18-14-28)27-29-15-11-24(31-27)21-7-2-1-3-8-21/h1-5,7-11,15,19,30H,6,12-14,16-18,20H2.
What are the key properties of 2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 451.57 g/mol, XLogP of 5.03, 4 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-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67251096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).