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

C27H28N4O — CID 53259789

IUPAC2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3c1)CC2
InChIInChI=1S/C27H28N4O/c32-26-27(10-5-13-31(26)19-21-17-28-25-9-4-2-7-23(21)25)11-14-30(15-12-27)22-16-20-6-1-3-8-24(20)29-18-22/h1-4,6-9,16-18,28H,5,10-15,19H2
InChIKeyFAHIANPLXOTJJI-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.13
Rot. Bonds3

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

2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259789) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259789
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3c1)CC2
InChIInChI=1S/C27H28N4O/c32-26-27(10-5-13-31(26)19-21-17-28-25-9-4-2-7-23(21)25)11-14-30(15-12-27)22-16-20-6-1-3-8-24(20)29-18-22/h1-4,6-9,16-18,28H,5,10-15,19H2
InChIKeyFAHIANPLXOTJJI-UHFFFAOYSA-N
XLogP5.13
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 53259789) is 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3c1)CC2.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is FAHIANPLXOTJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c32-26-27(10-5-13-31(26)19-21-17-28-25-9-4-2-7-23(21)25)11-14-30(15-12-27)22-16-20-6-1-3-8-24(20)29-18-22/h1-4,6-9,16-18,28H,5,10-15,19H2.
What are the key properties of 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 424.55 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).