3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid

C22H18N2O5 — CID 91944227

IUPAC3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)ccc1OCCC(=O)O
InChIInChI=1S/C22H18N2O5/c1-28-20-11-14(6-7-19(20)29-9-8-21(25)26)10-15(12-23)22(27)17-13-24-18-5-3-2-4-16(17)18/h2-7,10-11,13,24H,8-9H2,1H3,(H,25,26)
InChIKeyUPRVMIRQISMDBK-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.82
Rot. Bonds8

About 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid

3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 91944227) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
PubChem CID91944227
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)ccc1OCCC(=O)O
InChIInChI=1S/C22H18N2O5/c1-28-20-11-14(6-7-19(20)29-9-8-21(25)26)10-15(12-23)22(27)17-13-24-18-5-3-2-4-16(17)18/h2-7,10-11,13,24H,8-9H2,1H3,(H,25,26)
InChIKeyUPRVMIRQISMDBK-UHFFFAOYSA-N
XLogP3.82
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815
2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830880
2-[[4-[10-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]decoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830847
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
2-[[4-[8-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]octoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830850
3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 74273782

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid (CID 91944227) is 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid is COc1cc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)ccc1OCCC(=O)O.
What is the InChIKey of 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is UPRVMIRQISMDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-28-20-11-14(6-7-19(20)29-9-8-21(25)26)10-15(12-23)22(27)17-13-24-18-5-3-2-4-16(17)18/h2-7,10-11,13,24H,8-9H2,1H3,(H,25,26).
What are the key properties of 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 390.40 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 91944227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).