2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one

C21H20F3N5O — CID 67979399

IUPAC2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCC12CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)17-5-8-25-19(27-17)29-10-7-20(13-29)6-9-28(18(20)30)12-14-11-26-16-4-2-1-3-15(14)16/h1-5,8,11,26H,6-7,9-10,12-13H2
InChIKeyBVUJRJNRCIACCI-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.61
Rot. Bonds3

About 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one

2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 67979399) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID67979399
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCC12CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)17-5-8-25-19(27-17)29-10-7-20(13-29)6-9-28(18(20)30)12-14-11-26-16-4-2-1-3-15(14)16/h1-5,8,11,26H,6-7,9-10,12-13H2
InChIKeyBVUJRJNRCIACCI-UHFFFAOYSA-N
XLogP3.61
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-ylmethyl)-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 67979915
2-(1H-indol-3-ylmethyl)-7-(4-methyl-2-pyridinyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 67979687
2-(1H-indol-3-ylmethyl)-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 67251096
2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 67979892
8-(4,6-dimethylpyrimidin-2-yl)-2-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 57406617
2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 67984473
(5R)-7-(2-methoxyethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
CID 97118355
2-(1H-indol-3-ylmethyl)-9-pyrido[3,4-b]pyrazin-7-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 67252802
2-(1H-indol-3-ylmethyl)-9-pyrido[2,3-b]pyrazin-7-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 67251259
9-(2,6-dimethylpyrimidin-4-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 56969347
2-(1H-indol-3-ylmethyl)-9-(6-oxo-1H-pyridin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 56969784
9-(7H-cyclopenta[d]pyrimidin-4-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 148726067

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 67979399) is 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(Cc2c[nH]c3ccccc23)CCC12CCN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is BVUJRJNRCIACCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)17-5-8-25-19(27-17)29-10-7-20(13-29)6-9-28(18(20)30)12-14-11-26-16-4-2-1-3-15(14)16/h1-5,8,11,26H,6-7,9-10,12-13H2.
What are the key properties of 2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?
2-(1H-indol-3-ylmethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 415.42 g/mol, XLogP of 3.61, 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)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 67979399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).