4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol

C25H24N4OS — CID 136725434

IUPAC4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1CCc1c[nH]c2ccccc12
InChIInChI=1S/C25H24N4OS/c1-15-7-8-17(11-16(15)2)21-14-31-25(28-21)23-22(30)13-29(24(23)26)10-9-18-12-27-20-6-4-3-5-19(18)20/h3-8,11-12,14,26-27,30H,9-10,13H2,1-2H3/b26-24-
InChIKeyVRZMMRYWQUGZPK-LCUIJRPUSA-N
MW428.56 g/mol
LogP5.71
Rot. Bonds5

About 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol

4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol (PubChem CID 136725434) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
PubChem CID136725434
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1CCc1c[nH]c2ccccc12
InChIInChI=1S/C25H24N4OS/c1-15-7-8-17(11-16(15)2)21-14-31-25(28-21)23-22(30)13-29(24(23)26)10-9-18-12-27-20-6-4-3-5-19(18)20/h3-8,11-12,14,26-27,30H,9-10,13H2,1-2H3/b26-24-
InChIKeyVRZMMRYWQUGZPK-LCUIJRPUSA-N
XLogP5.71
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol (CID 136725434) is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1CCc1c[nH]c2ccccc12.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol?
The InChIKey is VRZMMRYWQUGZPK-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-15-7-8-17(11-16(15)2)21-14-31-25(28-21)23-22(30)13-29(24(23)26)10-9-18-12-27-20-6-4-3-5-19(18)20/h3-8,11-12,14,26-27,30H,9-10,13H2,1-2H3/b26-24-.
What are the key properties of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol?
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol has a molecular weight of 428.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136725434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).