3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C26H23N5O4 — CID 25197307

IUPAC3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESCOc1ccc2[nH]cc(C3=CCN(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)c2c1
InChIInChI=1S/C26H23N5O4/c1-35-17-6-7-22-20(14-17)21(15-27-22)16-8-10-29(11-9-16)12-13-30-24-23(28-31(30)34)25(32)18-4-2-3-5-19(18)26(24)33/h2-8,14-15,27H,9-13H2,1H3
InChIKeyZQQCJTUJOXAGAX-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.57
Rot. Bonds5

About 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 25197307) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID25197307
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESCOc1ccc2[nH]cc(C3=CCN(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)c2c1
InChIInChI=1S/C26H23N5O4/c1-35-17-6-7-22-20(14-17)21(15-27-22)16-8-10-29(11-9-16)12-13-30-24-23(28-31(30)34)25(32)18-4-2-3-5-19(18)26(24)33/h2-8,14-15,27H,9-13H2,1H3
InChIKeyZQQCJTUJOXAGAX-UHFFFAOYSA-N
XLogP2.57
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione with MolForge

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Related Compounds

5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904
5-methoxy-3-[1-[2-(4-nitropyrazol-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71925265
3-[1-(furan-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-methoxy-1H-indole
CID 141312275
6-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3055742
5-methoxy-3-[1-[(1-propyltetrazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71940510
5-fluoro-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086924
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methylphenyl)methanone
CID 39545583
1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 51122464
5-propan-2-yloxy-3-[1-[2-(1H-pyrazol-4-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrochloride
CID 67759105
1-[5-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrazin-2-yl]pyrrolidin-2-one
CID 167981430
cyclopropyl-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39545624
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
CID 44533059

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 25197307) is 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is COc1ccc2[nH]cc(C3=CCN(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)c2c1.
What is the InChIKey of 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is ZQQCJTUJOXAGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-35-17-6-7-22-20(14-17)21(15-27-22)16-8-10-29(11-9-16)12-13-30-24-23(28-31(30)34)25(32)18-4-2-3-5-19(18)26(24)33/h2-8,14-15,27H,9-13H2,1H3.
What are the key properties of 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 469.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 25197307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).