4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole

C28H28N2O — CID 10179651

IUPAC4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole
SMILESC1=C(c2ccc3ccccc3c2)CC2CCC1N2CCCOc1cccc2[nH]ccc12
InChIInChI=1S/C28H28N2O/c1-2-6-21-17-22(10-9-20(21)5-1)23-18-24-11-12-25(19-23)30(24)15-4-16-31-28-8-3-7-27-26(28)13-14-29-27/h1-3,5-10,13-14,17-18,24-25,29H,4,11-12,15-16,19H2
InChIKeyZWGCNJQKTLJLKQ-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.41
Rot. Bonds6

About 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole

4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole (PubChem CID 10179651) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole.

Molecular Properties

Compound Name4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole
PubChem CID10179651
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole
SMILESC1=C(c2ccc3ccccc3c2)CC2CCC1N2CCCOc1cccc2[nH]ccc12
InChIInChI=1S/C28H28N2O/c1-2-6-21-17-22(10-9-20(21)5-1)23-18-24-11-12-25(19-23)30(24)15-4-16-31-28-8-3-7-27-26(28)13-14-29-27/h1-3,5-10,13-14,17-18,24-25,29H,4,11-12,15-16,19H2
InChIKeyZWGCNJQKTLJLKQ-UHFFFAOYSA-N
XLogP6.41
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole?
The IUPAC name of 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole (CID 10179651) is 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole.
What is the SMILES notation for 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole?
The canonical SMILES for 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole is C1=C(c2ccc3ccccc3c2)CC2CCC1N2CCCOc1cccc2[nH]ccc12.
What is the InChIKey of 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole?
The InChIKey is ZWGCNJQKTLJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-2-6-21-17-22(10-9-20(21)5-1)23-18-24-11-12-25(19-23)30(24)15-4-16-31-28-8-3-7-27-26(28)13-14-29-27/h1-3,5-10,13-14,17-18,24-25,29H,4,11-12,15-16,19H2.
What are the key properties of 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole?
4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole has a molecular weight of 408.55 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propoxy]-1H-indole is sourced from PubChem (CID 10179651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).