2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile

C28H25N3O — CID 72637918

IUPAC2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc3c(c2)CCCN3C)OC2(C1)Cc1ccccc1C2
InChIInChI=1S/C28H25N3O/c1-30-26(19-29)24-15-25(32-28(18-24)16-22-6-3-4-7-23(22)17-28)11-9-20-10-12-27-21(14-20)8-5-13-31(27)2/h3-4,6-7,9-12,14-15H,5,8,13,16-18H2,2H3
InChIKeyNFRQUUITNGBZNZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.62
Rot. Bonds2

About 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile

2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile (PubChem CID 72637918) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile
PubChem CID72637918
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc3c(c2)CCCN3C)OC2(C1)Cc1ccccc1C2
InChIInChI=1S/C28H25N3O/c1-30-26(19-29)24-15-25(32-28(18-24)16-22-6-3-4-7-23(22)17-28)11-9-20-10-12-27-21(14-20)8-5-13-31(27)2/h3-4,6-7,9-12,14-15H,5,8,13,16-18H2,2H3
InChIKeyNFRQUUITNGBZNZ-UHFFFAOYSA-N
XLogP5.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile?
The IUPAC name of 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile (CID 72637918) is 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile.
What is the SMILES notation for 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile?
The canonical SMILES for 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc3c(c2)CCCN3C)OC2(C1)Cc1ccccc1C2.
What is the InChIKey of 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile?
The InChIKey is NFRQUUITNGBZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O/c1-30-26(19-29)24-15-25(32-28(18-24)16-22-6-3-4-7-23(22)17-28)11-9-20-10-12-27-21(14-20)8-5-13-31(27)2/h3-4,6-7,9-12,14-15H,5,8,13,16-18H2,2H3.
What are the key properties of 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile?
2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile has a molecular weight of 419.53 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile is sourced from PubChem (CID 72637918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).