(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide

C19H20N2O3 — CID 59899639

IUPAC(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)/C(C#N)=C1\CC(C)(C)c2cc(OC)c(OC)cc21
InChIInChI=1S/C19H20N2O3/c1-6-7-21-18(22)14(11-20)13-10-19(2,3)15-9-17(24-5)16(23-4)8-12(13)15/h1,8-9H,7,10H2,2-5H3,(H,21,22)/b14-13+
InChIKeyDJHNWGZFHKOLSL-BUHFOSPRSA-N
MW324.38 g/mol
LogP2.41
Rot. Bonds4

About (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide

(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide (PubChem CID 59899639) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide
PubChem CID59899639
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)/C(C#N)=C1\CC(C)(C)c2cc(OC)c(OC)cc21
InChIInChI=1S/C19H20N2O3/c1-6-7-21-18(22)14(11-20)13-10-19(2,3)15-9-17(24-5)16(23-4)8-12(13)15/h1,8-9H,7,10H2,2-5H3,(H,21,22)/b14-13+
InChIKeyDJHNWGZFHKOLSL-BUHFOSPRSA-N
XLogP2.41
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5,6-Dimethoxy-indan-1-yl)-ethyl]-acetamide
CID 11076291
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-propylacetamide
CID 25145899
N-butyl-2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 25145900
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-hexylacetamide
CID 25145902
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-pentylacetamide
CID 25146022
2-cyano-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]acetamide
CID 823292
(2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 12010813
(E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide
CID 20592583
2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-indan-1-ylidene)-N-prop-2-ynyl-acetamide
CID 53763054
(2E)-2-cyano-N-[2-[[3-[[(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)acetyl]amino]prop-1-en-2-yl-dimethylsilyl]oxy-dimethylsilyl]prop-2-enyl]-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)acetamide
CID 59899641
(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-[2-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enyl]acetamide
CID 59899643
(2E)-2-cyano-N-[2-[[3-[[(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)acetyl]amino]prop-1-en-2-yl-dimethylsilyl]oxymethyl-dimethylsilyl]prop-2-enyl]-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)acetamide
CID 59899647

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide?
The IUPAC name of (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide (CID 59899639) is (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide.
What is the SMILES notation for (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide?
The canonical SMILES for (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide is C#CCNC(=O)/C(C#N)=C1\CC(C)(C)c2cc(OC)c(OC)cc21.
What is the InChIKey of (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide?
The InChIKey is DJHNWGZFHKOLSL-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-6-7-21-18(22)14(11-20)13-10-19(2,3)15-9-17(24-5)16(23-4)8-12(13)15/h1,8-9H,7,10H2,2-5H3,(H,21,22)/b14-13+.
What are the key properties of (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide?
(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide has a molecular weight of 324.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide is sourced from PubChem (CID 59899639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).