5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid

C16H14N4O4 — CID 23647592

IUPAC5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(NC(N)=O)cc21
InChIInChI=1S/C16H14N4O4/c1-7-11(15(22)23)6-18-13(7)5-10-9-4-8(19-16(17)24)2-3-12(9)20-14(10)21/h2-6,18H,1H3,(H,20,21)(H,22,23)(H3,17,19,24)/b10-5-
InChIKeyHTFVUONILLSIET-YHYXMXQVSA-N
MW326.31 g/mol
LogP2.00
Rot. Bonds3

About 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 23647592) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID23647592
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(NC(N)=O)cc21
InChIInChI=1S/C16H14N4O4/c1-7-11(15(22)23)6-18-13(7)5-10-9-4-8(19-16(17)24)2-3-12(9)20-14(10)21/h2-6,18H,1H3,(H,20,21)(H,22,23)(H3,17,19,24)/b10-5-
InChIKeyHTFVUONILLSIET-YHYXMXQVSA-N
XLogP2.00
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.00
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]-4-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid (CID 23647592) is 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(NC(N)=O)cc21.
What is the InChIKey of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is HTFVUONILLSIET-YHYXMXQVSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-7-11(15(22)23)6-18-13(7)5-10-9-4-8(19-16(17)24)2-3-12(9)20-14(10)21/h2-6,18H,1H3,(H,20,21)(H,22,23)(H3,17,19,24)/b10-5-.
What are the key properties of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 2.00, 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]-4-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 23647592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).