2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one

C24H26N6O — CID 53259816

IUPAC2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C24H26N6O/c31-23-24(7-3-11-30(23)15-17-14-26-20-5-2-1-4-18(17)20)8-12-29(13-9-24)22-19-6-10-25-21(19)27-16-28-22/h1-2,4-6,10,14,16,26H,3,7-9,11-13,15H2,(H,25,27,28)
InChIKeyVEADNGBANTZLOA-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.85
Rot. Bonds3

About 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one

2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259816) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259816
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C24H26N6O/c31-23-24(7-3-11-30(23)15-17-14-26-20-5-2-1-4-18(17)20)8-12-29(13-9-24)22-19-6-10-25-21(19)27-16-28-22/h1-2,4-6,10,14,16,26H,3,7-9,11-13,15H2,(H,25,27,28)
InChIKeyVEADNGBANTZLOA-UHFFFAOYSA-N
XLogP3.85
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 53259816) is 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is VEADNGBANTZLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c31-23-24(7-3-11-30(23)15-17-14-26-20-5-2-1-4-18(17)20)8-12-29(13-9-24)22-19-6-10-25-21(19)27-16-28-22/h1-2,4-6,10,14,16,26H,3,7-9,11-13,15H2,(H,25,27,28).
What are the key properties of 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 414.51 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).