2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C22H17N3O4 — CID 11545524

IUPAC2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C22H17N3O4/c1-14(26)17-6-2-4-8-19(17)24-22(29)15(11-23)10-16-12-25(13-21(27)28)20-9-5-3-7-18(16)20/h2-10,12H,13H2,1H3,(H,24,29)(H,27,28)/b15-10+
InChIKeyYQAFFMQNBKTVQY-XNTDXEJSSA-N
MW387.40 g/mol
LogP3.47
Rot. Bonds6

About 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 11545524) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID11545524
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C22H17N3O4/c1-14(26)17-6-2-4-8-19(17)24-22(29)15(11-23)10-16-12-25(13-21(27)28)20-9-5-3-7-18(16)20/h2-10,12H,13H2,1H3,(H,24,29)(H,27,28)/b15-10+
InChIKeyYQAFFMQNBKTVQY-XNTDXEJSSA-N
XLogP3.47
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.47
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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Launch Full Analysis

Related Compounds

2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274415
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-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273344
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
2-[3-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273866
2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 73048663

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 11545524) is 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is YQAFFMQNBKTVQY-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-14(26)17-6-2-4-8-19(17)24-22(29)15(11-23)10-16-12-25(13-21(27)28)20-9-5-3-7-18(16)20/h2-10,12H,13H2,1H3,(H,24,29)(H,27,28)/b15-10+.
What are the key properties of 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 387.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11545524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).