3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

C27H25FN4O6 — CID 123665131

IUPAC3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(CO)cc4F)ccc32)c(C)c1CCC(=O)O
InChIInChI=1S/C27H25FN4O6/c1-13-17(7-8-24(34)35)14(2)29-22(13)11-20-18-6-4-16(10-23(18)31-26(20)37)30-27(38)32-25(36)19-5-3-15(12-33)9-21(19)28/h3-6,9-11,29,33H,7-8,12H2,1-2H3,(H,31,37)(H,34,35)(H2,30,32,36,38)
InChIKeyIMFPGRYMNHNWAX-UHFFFAOYSA-N
MW520.52 g/mol
LogP3.73
Rot. Bonds7

About 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 123665131) has the molecular formula C27H25FN4O6 and a molecular weight of 520.52 g/mol. Its IUPAC name is 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID123665131
Molecular FormulaC27H25FN4O6
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(CO)cc4F)ccc32)c(C)c1CCC(=O)O
InChIInChI=1S/C27H25FN4O6/c1-13-17(7-8-24(34)35)14(2)29-22(13)11-20-18-6-4-16(10-23(18)31-26(20)37)30-27(38)32-25(36)19-5-3-15(12-33)9-21(19)28/h3-6,9-11,29,33H,7-8,12H2,1-2H3,(H,31,37)(H,34,35)(H2,30,32,36,38)
InChIKeyIMFPGRYMNHNWAX-UHFFFAOYSA-N
XLogP3.73
TPSA160.62 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 53.73
H-Bond Donors ≤ 56
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-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 123665131) is 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(CO)cc4F)ccc32)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is IMFPGRYMNHNWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O6/c1-13-17(7-8-24(34)35)14(2)29-22(13)11-20-18-6-4-16(10-23(18)31-26(20)37)30-27(38)32-25(36)19-5-3-15(12-33)9-21(19)28/h3-6,9-11,29,33H,7-8,12H2,1-2H3,(H,31,37)(H,34,35)(H2,30,32,36,38).
What are the key properties of 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 520.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 123665131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).