3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

C30H26F3N5O4 — CID 11512579

IUPAC3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1cn(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3[nH]c(C)c(CCC(=O)O)c3C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H26F3N5O4/c1-15-13-38(14-34-15)21-9-18(8-19(10-21)30(31,32)33)28(41)36-20-4-5-23-24(29(42)37-26(23)11-20)12-25-16(2)22(17(3)35-25)6-7-27(39)40/h4-5,8-14,35H,6-7H2,1-3H3,(H,36,41)(H,37,42)(H,39,40)/b24-12-
InChIKeyOFBLENBRDRZGJI-MSXFZWOLSA-N
MW577.56 g/mol
LogP5.91
Rot. Bonds7

About 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 11512579) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID11512579
Molecular FormulaC30H26F3N5O4
Molecular Weight577.56 g/mol
Exact Mass577.19
IUPAC Name3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1cn(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3[nH]c(C)c(CCC(=O)O)c3C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H26F3N5O4/c1-15-13-38(14-34-15)21-9-18(8-19(10-21)30(31,32)33)28(41)36-20-4-5-23-24(29(42)37-26(23)11-20)12-25-16(2)22(17(3)35-25)6-7-27(39)40/h4-5,8-14,35H,6-7H2,1-3H3,(H,36,41)(H,37,42)(H,39,40)/b24-12-
InChIKeyOFBLENBRDRZGJI-MSXFZWOLSA-N
XLogP5.91
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 11512579) is 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1cn(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3[nH]c(C)c(CCC(=O)O)c3C)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is OFBLENBRDRZGJI-MSXFZWOLSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c1-15-13-38(14-34-15)21-9-18(8-19(10-21)30(31,32)33)28(41)36-20-4-5-23-24(29(42)37-26(23)11-20)12-25-16(2)22(17(3)35-25)6-7-27(39)40/h4-5,8-14,35H,6-7H2,1-3H3,(H,36,41)(H,37,42)(H,39,40)/b24-12-.
What are the key properties of 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 577.56 g/mol, XLogP of 5.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(Z)-[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 11512579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).