3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid

C29H25N3O5 — CID 21214485

IUPAC3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C29H25N3O5/c1-36-26-11-5-7-20(27(26)37-18-19-6-4-8-21(14-19)29(34)35)15-23(16-30)28(33)31-13-12-22-17-32-25-10-3-2-9-24(22)25/h2-11,14-15,17,32H,12-13,18H2,1H3,(H,31,33)(H,34,35)/b23-15+
InChIKeyFILUUPQVYKCFPX-HZHRSRAPSA-N
MW495.54 g/mol
LogP4.72
Rot. Bonds10

About 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 21214485) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID21214485
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C29H25N3O5/c1-36-26-11-5-7-20(27(26)37-18-19-6-4-8-21(14-19)29(34)35)15-23(16-30)28(33)31-13-12-22-17-32-25-10-3-2-9-24(22)25/h2-11,14-15,17,32H,12-13,18H2,1H3,(H,31,33)(H,34,35)/b23-15+
InChIKeyFILUUPQVYKCFPX-HZHRSRAPSA-N
XLogP4.72
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.72
H-Bond Donors ≤ 53
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-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3705954
(Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 25251031
(Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 124601089
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 5035575
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3804520
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 124532221
4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 21215975
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 21214485) is 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is FILUUPQVYKCFPX-HZHRSRAPSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-36-26-11-5-7-20(27(26)37-18-19-6-4-8-21(14-19)29(34)35)15-23(16-30)28(33)31-13-12-22-17-32-25-10-3-2-9-24(22)25/h2-11,14-15,17,32H,12-13,18H2,1H3,(H,31,33)(H,34,35)/b23-15+.
What are the key properties of 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid?
3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 495.54 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 21214485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).