(2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile

C28H25N3O — CID 20611861

IUPAC(2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCN3c2ccccc2)OC2(CCCC2)C1
InChIInChI=1S/C28H25N3O/c1-30-26(20-29)23-18-25(32-28(19-23)14-5-6-15-28)11-9-21-10-12-27-22(17-21)13-16-31(27)24-7-3-2-4-8-24/h2-4,7-12,17-18H,5-6,13-16,19H2/b11-9+,26-23+
InChIKeyQGHQXFMBROWXIH-LTEFQVMYSA-N
MW419.53 g/mol
LogP6.71
Rot. Bonds3

About (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile

(2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile (PubChem CID 20611861) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
PubChem CID20611861
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name(2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCN3c2ccccc2)OC2(CCCC2)C1
InChIInChI=1S/C28H25N3O/c1-30-26(20-29)23-18-25(32-28(19-23)14-5-6-15-28)11-9-21-10-12-27-22(17-21)13-16-31(27)24-7-3-2-4-8-24/h2-4,7-12,17-18H,5-6,13-16,19H2/b11-9+,26-23+
InChIKeyQGHQXFMBROWXIH-LTEFQVMYSA-N
XLogP6.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile (CID 20611861) is (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCN3c2ccccc2)OC2(CCCC2)C1.
What is the InChIKey of (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?
The InChIKey is QGHQXFMBROWXIH-LTEFQVMYSA-N. The full InChI is InChI=1S/C28H25N3O/c1-30-26(20-29)23-18-25(32-28(19-23)14-5-6-15-28)11-9-21-10-12-27-22(17-21)13-16-31(27)24-7-3-2-4-8-24/h2-4,7-12,17-18H,5-6,13-16,19H2/b11-9+,26-23+.
What are the key properties of (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile has a molecular weight of 419.53 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile is sourced from PubChem (CID 20611861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).