(2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

C32H32N4O2 — CID 139059041

IUPAC(2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2c[nH]c3ccccc23)N2CCC1CC2.O=C1/C(=C/c2c[nH]c3ccccc23)N2CCC1CC2
InChIInChI=1S/2C16H16N2O/c2*19-16-11-5-7-18(8-6-11)15(16)9-12-10-17-14-4-2-1-3-13(12)14/h2*1-4,9-11,17H,5-8H2/b2*15-9-
InChIKeyFHLAKDJJDNPEPK-YTXCYMDISA-N
MW504.63 g/mol
LogP5.61
Rot. Bonds2

About (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 139059041) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID139059041
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name(2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2c[nH]c3ccccc23)N2CCC1CC2.O=C1/C(=C/c2c[nH]c3ccccc23)N2CCC1CC2
InChIInChI=1S/2C16H16N2O/c2*19-16-11-5-7-18(8-6-11)15(16)9-12-10-17-14-4-2-1-3-13(12)14/h2*1-4,9-11,17H,5-8H2/b2*15-9-
InChIKeyFHLAKDJJDNPEPK-YTXCYMDISA-N
XLogP5.61
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N1,N8-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)octanediamide
CID 24881202
N1,N10-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)decanediamide
CID 24881203
N1,N14-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)tetradecanediamide
CID 24881204
N1,N16-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)hexadecanediamide
CID 24881264
N1,N5-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)glutaramide
CID 24881689
N1,N11-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)undecanediamide
CID 24881752
N1,N13-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)tridecanediamide
CID 24881753
N1,N15-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)pentadecanediamide
CID 24881754
2-[3-{(S)-2-[2-(2-Acetyl-pyridin-4-yl)-ethylamino]-1-methyl-ethyl}-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-1-(2-aza-bicyclo[2.2.2]oct-2-yl)-2-methyl-propan-1-one
CID 44340929
2-(1-Benzyl-1H-indol-3-ylmethylene)-1-aza-bicyclo[2.2.2]octan-3-one
CID 44435004
1-[4-[4-[4-[2-(3-methyl-1H-indol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798384
2,6-Bis-(1H-indol-3-ylmethylene)-cyclohexanone
CID 1897839

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one (CID 139059041) is (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C/c2c[nH]c3ccccc23)N2CCC1CC2.O=C1/C(=C/c2c[nH]c3ccccc23)N2CCC1CC2.
What is the InChIKey of (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is FHLAKDJJDNPEPK-YTXCYMDISA-N. The full InChI is InChI=1S/2C16H16N2O/c2*19-16-11-5-7-18(8-6-11)15(16)9-12-10-17-14-4-2-1-3-13(12)14/h2*1-4,9-11,17H,5-8H2/b2*15-9-.
What are the key properties of (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 504.63 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1H-indol-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 139059041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).