5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid

C24H24N2O4S — CID 143938529

IUPAC5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid
SMILESCC1Cc2cc(/C=C(\C#N)C(=O)O)ccc2N1c1ccc(SCCCCC(=O)O)cc1
InChIInChI=1S/C24H24N2O4S/c1-16-12-18-13-17(14-19(15-25)24(29)30)5-10-22(18)26(16)20-6-8-21(9-7-20)31-11-3-2-4-23(27)28/h5-10,13-14,16H,2-4,11-12H2,1H3,(H,27,28)(H,29,30)/b19-14+
InChIKeyDXTAHZFMCZDWKT-XMHGGMMESA-N
MW436.53 g/mol
LogP5.11
Rot. Bonds9

About 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid

5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid (PubChem CID 143938529) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid
PubChem CID143938529
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid
SMILESCC1Cc2cc(/C=C(\C#N)C(=O)O)ccc2N1c1ccc(SCCCCC(=O)O)cc1
InChIInChI=1S/C24H24N2O4S/c1-16-12-18-13-17(14-19(15-25)24(29)30)5-10-22(18)26(16)20-6-8-21(9-7-20)31-11-3-2-4-23(27)28/h5-10,13-14,16H,2-4,11-12H2,1H3,(H,27,28)(H,29,30)/b19-14+
InChIKeyDXTAHZFMCZDWKT-XMHGGMMESA-N
XLogP5.11
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid
CID 163479414
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
CID 166480605
2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 91075714
CID 58321541
CID 58321541
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
5-[2-methyl-1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260173
(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid
CID 177410720
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
(E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid
CID 148968624

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid?
The IUPAC name of 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid (CID 143938529) is 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid.
What is the SMILES notation for 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid?
The canonical SMILES for 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid is CC1Cc2cc(/C=C(\C#N)C(=O)O)ccc2N1c1ccc(SCCCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid?
The InChIKey is DXTAHZFMCZDWKT-XMHGGMMESA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-16-12-18-13-17(14-19(15-25)24(29)30)5-10-22(18)26(16)20-6-8-21(9-7-20)31-11-3-2-4-23(27)28/h5-10,13-14,16H,2-4,11-12H2,1H3,(H,27,28)(H,29,30)/b19-14+.
What are the key properties of 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid?
5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid has a molecular weight of 436.53 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]-2-methyl-2,3-dihydroindol-1-yl]phenyl]sulfanylpentanoic acid is sourced from PubChem (CID 143938529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).