3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole

C26H21N3 — CID 59650972

IUPAC3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIInChI=1S/C26H21N3/c1-27-20-8-9-24-22(15-20)23(16-28-24)17-10-12-29(13-11-17)25-14-19-6-2-4-18-5-3-7-21(25)26(18)19/h2-10,15-16,25,28H,11-14H2
InChIKeyGIAQYBIJSWFTIX-UHFFFAOYSA-N
MW375.48 g/mol
LogP6.26
Rot. Bonds2

About 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole

3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole (PubChem CID 59650972) has the molecular formula C26H21N3 and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole.

Molecular Properties

Compound Name3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole
PubChem CID59650972
Molecular FormulaC26H21N3
Molecular Weight375.48 g/mol
Exact Mass375.17
IUPAC Name3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIInChI=1S/C26H21N3/c1-27-20-8-9-24-22(15-20)23(16-28-24)17-10-12-29(13-11-17)25-14-19-6-2-4-18-5-3-7-21(25)26(18)19/h2-10,15-16,25,28H,11-14H2
InChIKeyGIAQYBIJSWFTIX-UHFFFAOYSA-N
XLogP6.26
TPSA23.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole?
The IUPAC name of 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole (CID 59650972) is 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole.
What is the SMILES notation for 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole?
The canonical SMILES for 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole is [C-]#[N+]c1ccc2[nH]cc(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c2c1.
What is the InChIKey of 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole?
The InChIKey is GIAQYBIJSWFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3/c1-27-20-8-9-24-22(15-20)23(16-28-24)17-10-12-29(13-11-17)25-14-19-6-2-4-18-5-3-7-21(25)26(18)19/h2-10,15-16,25,28H,11-14H2.
What are the key properties of 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole?
3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole has a molecular weight of 375.48 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole is sourced from PubChem (CID 59650972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).