2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one

C26H27N5OS — CID 67251958

IUPAC2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ccc(-c3nccs3)cn1)CC2
InChIInChI=1S/C26H27N5OS/c32-25-26(8-3-12-31(25)18-20-17-28-22-5-2-1-4-21(20)22)9-13-30(14-10-26)23-7-6-19(16-29-23)24-27-11-15-33-24/h1-2,4-7,11,15-17,28H,3,8-10,12-14,18H2
InChIKeyRQJGDPJULJUSEZ-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.10
Rot. Bonds4

About 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one

2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67251958) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID67251958
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ccc(-c3nccs3)cn1)CC2
InChIInChI=1S/C26H27N5OS/c32-25-26(8-3-12-31(25)18-20-17-28-22-5-2-1-4-21(20)22)9-13-30(14-10-26)23-7-6-19(16-29-23)24-27-11-15-33-24/h1-2,4-7,11,15-17,28H,3,8-10,12-14,18H2
InChIKeyRQJGDPJULJUSEZ-UHFFFAOYSA-N
XLogP5.10
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 67251958) is 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ccc(-c3nccs3)cn1)CC2.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is RQJGDPJULJUSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c32-25-26(8-3-12-31(25)18-20-17-28-22-5-2-1-4-21(20)22)9-13-30(14-10-26)23-7-6-19(16-29-23)24-27-11-15-33-24/h1-2,4-7,11,15-17,28H,3,8-10,12-14,18H2.
What are the key properties of 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one?
2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 457.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67251958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).