3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C21H16N2O3 — CID 3902050

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)C(C#N)=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N2O3/c1-13-20(16-4-2-3-5-17(16)23-13)21(24)15(12-22)10-14-6-7-18-19(11-14)26-9-8-25-18/h2-7,10-11,23H,8-9H2,1H3
InChIKeyYSXYHOHNCXJCOY-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.04
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 3902050) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID3902050
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)C(C#N)=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N2O3/c1-13-20(16-4-2-3-5-17(16)23-13)21(24)15(12-22)10-14-6-7-18-19(11-14)26-9-8-25-18/h2-7,10-11,23H,8-9H2,1H3
InChIKeyYSXYHOHNCXJCOY-UHFFFAOYSA-N
XLogP4.04
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.04
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'}

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Related Compounds

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 9365656
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213661
3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4827524
(Z)-3-(2-chlorophenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766169
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6061686
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622959
[4-[2-cyano-3-(2-methyl-1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3370595

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 3902050) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is Cc1[nH]c2ccccc2c1C(=O)C(C#N)=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is YSXYHOHNCXJCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-13-20(16-4-2-3-5-17(16)23-13)21(24)15(12-22)10-14-6-7-18-19(11-14)26-9-8-25-18/h2-7,10-11,23H,8-9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 344.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3902050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).