3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole

C16H19NO2 — CID 70328464

IUPAC3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole
SMILESCOC1=CC(C2=CNC3=CC=CCC32)=CCC1OC
InChIInChI=1S/C16H19NO2/c1-18-15-8-7-11(9-16(15)19-2)13-10-17-14-6-4-3-5-12(13)14/h3-4,6-7,9-10,12,15,17H,5,8H2,1-2H3
InChIKeyGOWNATRNUFBCSO-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.81
Rot. Bonds3

About 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole

3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole (PubChem CID 70328464) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole.

Molecular Properties

Compound Name3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole
PubChem CID70328464
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole
SMILESCOC1=CC(C2=CNC3=CC=CCC32)=CCC1OC
InChIInChI=1S/C16H19NO2/c1-18-15-8-7-11(9-16(15)19-2)13-10-17-14-6-4-3-5-12(13)14/h3-4,6-7,9-10,12,15,17H,5,8H2,1-2H3
InChIKeyGOWNATRNUFBCSO-UHFFFAOYSA-N
XLogP2.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole?
The IUPAC name of 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole (CID 70328464) is 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole.
What is the SMILES notation for 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole?
The canonical SMILES for 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole is COC1=CC(C2=CNC3=CC=CCC32)=CCC1OC.
What is the InChIKey of 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole?
The InChIKey is GOWNATRNUFBCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-18-15-8-7-11(9-16(15)19-2)13-10-17-14-6-4-3-5-12(13)14/h3-4,6-7,9-10,12,15,17H,5,8H2,1-2H3.
What are the key properties of 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole?
3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole has a molecular weight of 257.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)-3a,4-dihydro-1H-indole is sourced from PubChem (CID 70328464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).