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

C24H23N3O3 — CID 67273878

IUPAC2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C24H23N3O3/c1-24(2,3)18-8-10-19(11-9-18)26-23(30)16(13-25)12-17-14-27(15-22(28)29)21-7-5-4-6-20(17)21/h4-12,14H,15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyIBNACUQBDNEDFK-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.57
Rot. Bonds5

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

2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67273878) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67273878
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C24H23N3O3/c1-24(2,3)18-8-10-19(11-9-18)26-23(30)16(13-25)12-17-14-27(15-22(28)29)21-7-5-4-6-20(17)21/h4-12,14H,15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyIBNACUQBDNEDFK-UHFFFAOYSA-N
XLogP4.57
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.57
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-[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
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
(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
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67273878) is 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CC(C)(C)c1ccc(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is IBNACUQBDNEDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-24(2,3)18-8-10-19(11-9-18)26-23(30)16(13-25)12-17-14-27(15-22(28)29)21-7-5-4-6-20(17)21/h4-12,14H,15H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 401.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67273878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).