1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

C21H20N6O — CID 66898326

IUPAC1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H20N6O/c28-20(17-11-14-3-1-2-4-16(14)25-17)27-10-9-26(12-21(27)6-7-21)19-15-5-8-22-18(15)23-13-24-19/h1-5,8,11,13,25H,6-7,9-10,12H2,(H,22,23,24)
InChIKeyIWAZDXILVFAESV-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.93
Rot. Bonds2

About 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (PubChem CID 66898326) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.

Molecular Properties

Compound Name1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
PubChem CID66898326
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H20N6O/c28-20(17-11-14-3-1-2-4-16(14)25-17)27-10-9-26(12-21(27)6-7-21)19-15-5-8-22-18(15)23-13-24-19/h1-5,8,11,13,25H,6-7,9-10,12H2,(H,22,23,24)
InChIKeyIWAZDXILVFAESV-UHFFFAOYSA-N
XLogP2.93
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone with MolForge

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Related Compounds

2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide
CID 66898983
[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904
(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
CID 57477363
5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
CID 57477383
CID 123458282
CID 123458282
2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid
CID 123654617
2-(4-chlorophenoxy)-1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 121342032
3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
CID 57477514
N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide
CID 87191937
[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 70808205

Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The IUPAC name of 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (CID 66898326) is 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.
What is the SMILES notation for 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The canonical SMILES for 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is O=C(c1cc2ccccc2[nH]1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The InChIKey is IWAZDXILVFAESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c28-20(17-11-14-3-1-2-4-16(14)25-17)27-10-9-26(12-21(27)6-7-21)19-15-5-8-22-18(15)23-13-24-19/h1-5,8,11,13,25H,6-7,9-10,12H2,(H,22,23,24).
What are the key properties of 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone has a molecular weight of 372.43 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is sourced from PubChem (CID 66898326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).