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

C26H23FN4O5 — CID 123995692

IUPAC3-[5-[[6-[(2-fluorobenzoyl)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)c4ccccc4F)ccc32)c(C)c1CCC(=O)O
InChIInChI=1S/C26H23FN4O5/c1-13-16(9-10-23(32)33)14(2)28-21(13)12-19-17-8-7-15(11-22(17)30-25(19)35)29-26(36)31-24(34)18-5-3-4-6-20(18)27/h3-8,11-12,28H,9-10H2,1-2H3,(H,30,35)(H,32,33)(H2,29,31,34,36)
InChIKeyDKVWCBNDNHVCGC-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.24
Rot. Bonds6

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

3-[5-[[6-[(2-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 123995692) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[5-[[6-[(2-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[6-[(2-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID123995692
Molecular FormulaC26H23FN4O5
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name3-[5-[[6-[(2-fluorobenzoyl)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)c4ccccc4F)ccc32)c(C)c1CCC(=O)O
InChIInChI=1S/C26H23FN4O5/c1-13-16(9-10-23(32)33)14(2)28-21(13)12-19-17-8-7-15(11-22(17)30-25(19)35)29-26(36)31-24(34)18-5-3-4-6-20(18)27/h3-8,11-12,28H,9-10H2,1-2H3,(H,30,35)(H,32,33)(H2,29,31,34,36)
InChIKeyDKVWCBNDNHVCGC-UHFFFAOYSA-N
XLogP4.24
TPSA140.39 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide
CID 140665510
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 123598424
2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid
CID 71815750
N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
CID 140665503
5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 71816087
2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 71815637
[5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate
CID 122525825
5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 123966092
3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 69032764
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-[(2-fluorobenzoyl)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-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 123995692) is 3-[5-[[6-[(2-fluorobenzoyl)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-fluorobenzoyl)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-fluorobenzoyl)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)c4ccccc4F)ccc32)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[5-[[6-[(2-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is DKVWCBNDNHVCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-13-16(9-10-23(32)33)14(2)28-21(13)12-19-17-8-7-15(11-22(17)30-25(19)35)29-26(36)31-24(34)18-5-3-4-6-20(18)27/h3-8,11-12,28H,9-10H2,1-2H3,(H,30,35)(H,32,33)(H2,29,31,34,36).
What are the key properties of 3-[5-[[6-[(2-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[[6-[(2-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 490.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[6-[(2-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 123995692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).