6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

About 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 155395897) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name	6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID	155395897
Molecular Formula	C26H29F3N2O2
Molecular Weight	458.52 g/mol
Exact Mass	458.22
IUPAC Name	6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILES	CCCc1cc2c(cc1CC)CCN(C=O)C2CCc1c[nH]c2ccc(OC(F)(F)F)cc12
InChI	InChI=1S/C26H29F3N2O2/c1-3-5-18-13-23-19(12-17(18)4-2)10-11-31(16-32)25(23)9-6-20-15-30-24-8-7-21(14-22(20)24)33-26(27,28)29/h7-8,12-16,25,30H,3-6,9-11H2,1-2H3
InChIKey	ZOZSPWOSDFZRNP-UHFFFAOYSA-N
XLogP	6.27
TPSA	45.33 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?

The IUPAC name of 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 155395897) is 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

What is the SMILES notation for 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?

The canonical SMILES for 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCCc1cc2c(cc1CC)CCN(C=O)C2CCc1c[nH]c2ccc(OC(F)(F)F)cc12.

What is the InChIKey of 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?

The InChIKey is ZOZSPWOSDFZRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-3-5-18-13-23-19(12-17(18)4-2)10-11-31(16-32)25(23)9-6-20-15-30-24-8-7-21(14-22(20)24)33-26(27,28)29/h7-8,12-16,25,30H,3-6,9-11H2,1-2H3.

What are the key properties of 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?

6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 458.52 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 155395897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).