2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one

C28H29N5O — CID 67251184

IUPAC2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc(-c3ccccc3)ncn1)CC2
InChIInChI=1S/C28H29N5O/c34-27-28(11-6-14-33(27)19-22-18-29-24-10-5-4-9-23(22)24)12-15-32(16-13-28)26-17-25(30-20-31-26)21-7-2-1-3-8-21/h1-5,7-10,17-18,20,29H,6,11-16,19H2
InChIKeyMCFGOFCCAJILET-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.03
Rot. Bonds4

About 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one

2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67251184) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID67251184
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc(-c3ccccc3)ncn1)CC2
InChIInChI=1S/C28H29N5O/c34-27-28(11-6-14-33(27)19-22-18-29-24-10-5-4-9-23(22)24)12-15-32(16-13-28)26-17-25(30-20-31-26)21-7-2-1-3-8-21/h1-5,7-10,17-18,20,29H,6,11-16,19H2
InChIKeyMCFGOFCCAJILET-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

Analyze 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sotrastaurin
CID 10296883
Zipalertinib
CID 117918742
(E)-N-(3-((6-(1H-Indol-3-yl)pyrimidin-4-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 134451950
Indole Naphthyridinone
CID 5288607
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24812717
Histidyltryptophyldiketopiperazine
CID 24066854
Indole naphthyridinone 30
CID 6539897
(2e)-N-[(1,2-Dimethyl-1h-Indol-3-Yl)methyl]-N-Methyl-3-(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-3-Yl)prop-2-Enamide
CID 6539898
Pyrrolopyrimidine, 13a
CID 11996316
Pyrrolopyridine, 12
CID 16719971
Aminoquinazoline, 20
CID 24863670

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 67251184) is 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc(-c3ccccc3)ncn1)CC2.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is MCFGOFCCAJILET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c34-27-28(11-6-14-33(27)19-22-18-29-24-10-5-4-9-23(22)24)12-15-32(16-13-28)26-17-25(30-20-31-26)21-7-2-1-3-8-21/h1-5,7-10,17-18,20,29H,6,11-16,19H2.
What are the key properties of 2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
2-(1H-indol-3-ylmethyl)-9-(6-phenylpyrimidin-4-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-(6-phenylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67251184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).