5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C31H29N3O3 — CID 118551858

IUPAC5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H29N3O3/c32-16-23-14-22(6-9-30(23)37-25-10-12-35-13-11-25)26-2-1-3-28-27(26)15-29(33-28)21-4-7-24(8-5-21)34-17-31(18-34)19-36-20-31/h1-9,14-15,25,33H,10-13,17-20H2
InChIKeyQHVCJWQZTNQAEZ-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.77
Rot. Bonds5

About 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551858) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551858
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H29N3O3/c32-16-23-14-22(6-9-30(23)37-25-10-12-35-13-11-25)26-2-1-3-28-27(26)15-29(33-28)21-4-7-24(8-5-21)34-17-31(18-34)19-36-20-31/h1-9,14-15,25,33H,10-13,17-20H2
InChIKeyQHVCJWQZTNQAEZ-UHFFFAOYSA-N
XLogP5.77
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551858) is 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is QHVCJWQZTNQAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c32-16-23-14-22(6-9-30(23)37-25-10-12-35-13-11-25)26-2-1-3-28-27(26)15-29(33-28)21-4-7-24(8-5-21)34-17-31(18-34)19-36-20-31/h1-9,14-15,25,33H,10-13,17-20H2.
What are the key properties of 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 491.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).