5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C15H12N4O4 — CID 11370369

IUPAC5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)O)c[nH]1)C(=O)N2
InChIInChI=1S/C15H12N4O4/c16-15(23)18-8-1-2-12-10(4-8)11(13(20)19-12)5-9-3-7(6-17-9)14(21)22/h1-6,17H,(H,19,20)(H,21,22)(H3,16,18,23)/b11-5-
InChIKeyTUJPTADWUUEJPE-WZUFQYTHSA-N
MW312.29 g/mol
LogP1.70
Rot. Bonds3

About 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 11370369) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID11370369
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)O)c[nH]1)C(=O)N2
InChIInChI=1S/C15H12N4O4/c16-15(23)18-8-1-2-12-10(4-8)11(13(20)19-12)5-9-3-7(6-17-9)14(21)22/h1-6,17H,(H,19,20)(H,21,22)(H3,16,18,23)/b11-5-
InChIKeyTUJPTADWUUEJPE-WZUFQYTHSA-N
XLogP1.70
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.70
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 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 11370369) is 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)O)c[nH]1)C(=O)N2.
What is the InChIKey of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is TUJPTADWUUEJPE-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H12N4O4/c16-15(23)18-8-1-2-12-10(4-8)11(13(20)19-12)5-9-3-7(6-17-9)14(21)22/h1-6,17H,(H,19,20)(H,21,22)(H3,16,18,23)/b11-5-.
What are the key properties of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 11370369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).