3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole

C22H23NO — CID 22026323

IUPAC3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole
SMILESCOC1CN(CC2(c3ccccc3)C=CC=CC2)c2ccccc21
InChIInChI=1S/C22H23NO/c1-24-21-16-23(20-13-7-6-12-19(20)21)17-22(14-8-3-9-15-22)18-10-4-2-5-11-18/h2-14,21H,15-17H2,1H3
InChIKeyQUJOWFDPTJUVJF-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.65
Rot. Bonds4

About 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole

3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole (PubChem CID 22026323) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole.

Molecular Properties

Compound Name3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole
PubChem CID22026323
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole
SMILESCOC1CN(CC2(c3ccccc3)C=CC=CC2)c2ccccc21
InChIInChI=1S/C22H23NO/c1-24-21-16-23(20-13-7-6-12-19(20)21)17-22(14-8-3-9-15-22)18-10-4-2-5-11-18/h2-14,21H,15-17H2,1H3
InChIKeyQUJOWFDPTJUVJF-UHFFFAOYSA-N
XLogP4.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole?
The IUPAC name of 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole (CID 22026323) is 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole.
What is the SMILES notation for 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole?
The canonical SMILES for 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole is COC1CN(CC2(c3ccccc3)C=CC=CC2)c2ccccc21.
What is the InChIKey of 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole?
The InChIKey is QUJOWFDPTJUVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c1-24-21-16-23(20-13-7-6-12-19(20)21)17-22(14-8-3-9-15-22)18-10-4-2-5-11-18/h2-14,21H,15-17H2,1H3.
What are the key properties of 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole?
3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole has a molecular weight of 317.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(1-phenylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dihydroindole is sourced from PubChem (CID 22026323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).