2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C21H16BrN3O3 — CID 67273866

IUPAC2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)cc1Br
InChIInChI=1S/C21H16BrN3O3/c1-13-6-7-16(9-18(13)22)24-21(28)14(10-23)8-15-11-25(12-20(26)27)19-5-3-2-4-17(15)19/h2-9,11H,12H2,1H3,(H,24,28)(H,26,27)
InChIKeyWZIYAAGPOBWBTH-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.34
Rot. Bonds5

About 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67273866) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67273866
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)cc1Br
InChIInChI=1S/C21H16BrN3O3/c1-13-6-7-16(9-18(13)22)24-21(28)14(10-23)8-15-11-25(12-20(26)27)19-5-3-2-4-17(15)19/h2-9,11H,12H2,1H3,(H,24,28)(H,26,27)
InChIKeyWZIYAAGPOBWBTH-UHFFFAOYSA-N
XLogP4.34
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.34
H-Bond Donors ≤ 52
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

2-[3-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273619
2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 73048663
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid
CID 67273808
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67273866) is 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is Cc1ccc(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)cc1Br.
What is the InChIKey of 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is WZIYAAGPOBWBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-13-6-7-16(9-18(13)22)24-21(28)14(10-23)8-15-11-25(12-20(26)27)19-5-3-2-4-17(15)19/h2-9,11H,12H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 438.28 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67273866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).