2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid

C26H28N2O2 — CID 91260674

IUPAC2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
SMILESCCCCCCc1ccc(N2CCc3cc(C=CC=C(C#N)C(=O)O)ccc32)cc1
InChIInChI=1S/C26H28N2O2/c1-2-3-4-5-7-20-10-13-24(14-11-20)28-17-16-22-18-21(12-15-25(22)28)8-6-9-23(19-27)26(29)30/h6,8-15,18H,2-5,7,16-17H2,1H3,(H,29,30)
InChIKeyDCEGUQYOCAPRQW-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.05
Rot. Bonds9

About 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid

2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid (PubChem CID 91260674) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
PubChem CID91260674
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
SMILESCCCCCCc1ccc(N2CCc3cc(C=CC=C(C#N)C(=O)O)ccc32)cc1
InChIInChI=1S/C26H28N2O2/c1-2-3-4-5-7-20-10-13-24(14-11-20)28-17-16-22-18-21(12-15-25(22)28)8-6-9-23(19-27)26(29)30/h6,8-15,18H,2-5,7,16-17H2,1H3,(H,29,30)
InChIKeyDCEGUQYOCAPRQW-UHFFFAOYSA-N
XLogP6.05
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
CID 149308030
(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 90278490
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 88857612
(2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid
CID 143370055
(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid
CID 143983116
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid
CID 88907079
(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 123432724
4-[6-chloro-5-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohexa-1,5-dien-1-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91482049
3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
CID 91065692
(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
CID 148642184
(2E,4E)-5-[8-[(1E,3Z)-4-cyano-4-formyloxybuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-isocyanopenta-2,4-dienoic acid
CID 58202711

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid?
The IUPAC name of 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid (CID 91260674) is 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid.
What is the SMILES notation for 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid?
The canonical SMILES for 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid is CCCCCCc1ccc(N2CCc3cc(C=CC=C(C#N)C(=O)O)ccc32)cc1.
What is the InChIKey of 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid?
The InChIKey is DCEGUQYOCAPRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-2-3-4-5-7-20-10-13-24(14-11-20)28-17-16-22-18-21(12-15-25(22)28)8-6-9-23(19-27)26(29)30/h6,8-15,18H,2-5,7,16-17H2,1H3,(H,29,30).
What are the key properties of 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid?
2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid has a molecular weight of 400.52 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 91260674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).