3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid

C21H16N4O4 — CID 23647595

IUPAC3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)O)c3)c[nH]1)C(=O)N2
InChIInChI=1S/C21H16N4O4/c22-21(29)24-14-4-5-18-16(8-14)17(19(26)25-18)9-15-7-13(10-23-15)11-2-1-3-12(6-11)20(27)28/h1-10,23H,(H,25,26)(H,27,28)(H3,22,24,29)/b17-9-
InChIKeyYIUCWIKVMNKNTC-MFOYZWKCSA-N
MW388.38 g/mol
LogP3.36
Rot. Bonds4

About 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid

3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid (PubChem CID 23647595) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid
PubChem CID23647595
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)O)c3)c[nH]1)C(=O)N2
InChIInChI=1S/C21H16N4O4/c22-21(29)24-14-4-5-18-16(8-14)17(19(26)25-18)9-15-7-13(10-23-15)11-2-1-3-12(6-11)20(27)28/h1-10,23H,(H,25,26)(H,27,28)(H3,22,24,29)/b17-9-
InChIKeyYIUCWIKVMNKNTC-MFOYZWKCSA-N
XLogP3.36
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid (CID 23647595) is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid is NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)O)c3)c[nH]1)C(=O)N2.
What is the InChIKey of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid?
The InChIKey is YIUCWIKVMNKNTC-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H16N4O4/c22-21(29)24-14-4-5-18-16(8-14)17(19(26)25-18)9-15-7-13(10-23-15)11-2-1-3-12(6-11)20(27)28/h1-10,23H,(H,25,26)(H,27,28)(H3,22,24,29)/b17-9-.
What are the key properties of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid?
3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid has a molecular weight of 388.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 23647595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).