3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

C27H23N3O3S — CID 85472331

IUPAC3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1CCC(=O)O
InChIInChI=1S/C27H23N3O3S/c1-15-19(9-11-25(31)32)16(2)28-23(15)13-21-20-12-18(8-10-22(20)29-26(21)33)24-14-34-27(30-24)17-6-4-3-5-7-17/h3-8,10,12-14,28H,9,11H2,1-2H3,(H,29,33)(H,31,32)/b21-13-
InChIKeyOHCGESFRNGRUAI-BKUYFWCQSA-N
MW469.57 g/mol
LogP5.93
Rot. Bonds6

About 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 85472331) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID85472331
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1CCC(=O)O
InChIInChI=1S/C27H23N3O3S/c1-15-19(9-11-25(31)32)16(2)28-23(15)13-21-20-12-18(8-10-22(20)29-26(21)33)24-14-34-27(30-24)17-6-4-3-5-7-17/h3-8,10,12-14,28H,9,11H2,1-2H3,(H,29,33)(H,31,32)/b21-13-
InChIKeyOHCGESFRNGRUAI-BKUYFWCQSA-N
XLogP5.93
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 85472331) is 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is OHCGESFRNGRUAI-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-15-19(9-11-25(31)32)16(2)28-23(15)13-21-20-12-18(8-10-22(20)29-26(21)33)24-14-34-27(30-24)17-6-4-3-5-7-17/h3-8,10,12-14,28H,9,11H2,1-2H3,(H,29,33)(H,31,32)/b21-13-.
What are the key properties of 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 469.57 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 85472331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).