3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile

C20H14F2N2O3 — CID 74273782

IUPAC3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)c1OC(F)F
InChIInChI=1S/C20H14F2N2O3/c1-26-17-8-4-5-12(19(17)27-20(21)22)9-13(10-23)18(25)15-11-24-16-7-3-2-6-14(15)16/h2-9,11,20,24H,1H3
InChIKeyVEHZWFHEMFIQSP-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.57
Rot. Bonds6

About 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile

3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 74273782) has the molecular formula C20H14F2N2O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID74273782
Molecular FormulaC20H14F2N2O3
Molecular Weight368.34 g/mol
Exact Mass368.10
IUPAC Name3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)c1OC(F)F
InChIInChI=1S/C20H14F2N2O3/c1-26-17-8-4-5-12(19(17)27-20(21)22)9-13(10-23)18(25)15-11-24-16-7-3-2-6-14(15)16/h2-9,11,20,24H,1H3
InChIKeyVEHZWFHEMFIQSP-UHFFFAOYSA-N
XLogP4.57
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.57
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

(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046251
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336653
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697
3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 91944227
(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 74766181
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
CID 118715226
(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 118715283
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
N-[(2,3-dimethoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 2329554
prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
CID 7972797

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile (CID 74273782) is 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile is COc1cccc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)c1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is VEHZWFHEMFIQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O3/c1-26-17-8-4-5-12(19(17)27-20(21)22)9-13(10-23)18(25)15-11-24-16-7-3-2-6-14(15)16/h2-9,11,20,24H,1H3.
What are the key properties of 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 368.34 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 74273782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).