2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile

C20H15N3O2 — CID 4020724

IUPAC2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile
SMILESCOc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCc1ccccc1
InChIInChI=1S/C20H15N3O2/c1-25-16-7-8-18-17(11-16)19(15(12-21)13-22)20(24)23(18)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3
InChIKeyBLNGJDYGUUGBOH-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.09
Rot. Bonds4

About 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile

2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile (PubChem CID 4020724) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile
PubChem CID4020724
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile
SMILESCOc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCc1ccccc1
InChIInChI=1S/C20H15N3O2/c1-25-16-7-8-18-17(11-16)19(15(12-21)13-22)20(24)23(18)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3
InChIKeyBLNGJDYGUUGBOH-UHFFFAOYSA-N
XLogP3.09
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-((4-Methoxyphenyl)methyl)-5-(trifluoromethoxy)-1H-indole-2,3-dione
CID 42633508
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one
CID 25242570
2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one
CID 25266314
2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one
CID 25267384
2-[4-(Dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868
1-(4-Ethoxybenzoyl)indoline
CID 669395
1H-Isoindole-1,3(2H)-dione, 2-(4-methoxy-2-methylphenyl)-
CID 10492042
(3,4-Diethoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 776356
N-[5-methoxy-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-indol-3-yl]acetamide
CID 3159328
1-(4-Methoxybenzoyl)-1,2-dihydroquinoline-2-carbonitrile
CID 280107
1-[3-(4-Methoxyphenyl)propanoyl]-2-methylindoline
CID 2971574

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile (CID 4020724) is 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile is COc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCc1ccccc1.
What is the InChIKey of 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile?
The InChIKey is BLNGJDYGUUGBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-25-16-7-8-18-17(11-16)19(15(12-21)13-22)20(24)23(18)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile?
2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile has a molecular weight of 329.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-oxo-1-(2-phenylethyl)indol-3-ylidene]propanedinitrile is sourced from PubChem (CID 4020724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).