[(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea

C16H17N5O2 — CID 11151075

IUPAC[(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CN)c[nH]1
InChIInChI=1S/C16H17N5O2/c1-8(13-4-9(6-17)7-19-13)14-11-5-10(20-16(18)23)2-3-12(11)21-15(14)22/h2-5,7,19H,6,17H2,1H3,(H,21,22)(H3,18,20,23)/b14-8-
InChIKeyDUCXJHSBLDKCIK-ZSOIEALJSA-N
MW311.35 g/mol
LogP1.85
Rot. Bonds3

About [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea

[(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea (PubChem CID 11151075) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea.

Molecular Properties

Compound Name[(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea
PubChem CID11151075
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name[(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CN)c[nH]1
InChIInChI=1S/C16H17N5O2/c1-8(13-4-9(6-17)7-19-13)14-11-5-10(20-16(18)23)2-3-12(11)21-15(14)22/h2-5,7,19H,6,17H2,1H3,(H,21,22)(H3,18,20,23)/b14-8-
InChIKeyDUCXJHSBLDKCIK-ZSOIEALJSA-N
XLogP1.85
TPSA126.03 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.85
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 [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea?
The IUPAC name of [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea (CID 11151075) is [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea.
What is the SMILES notation for [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea?
The canonical SMILES for [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea is C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CN)c[nH]1.
What is the InChIKey of [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea?
The InChIKey is DUCXJHSBLDKCIK-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-8(13-4-9(6-17)7-19-13)14-11-5-10(20-16(18)23)2-3-12(11)21-15(14)22/h2-5,7,19H,6,17H2,1H3,(H,21,22)(H3,18,20,23)/b14-8-.
What are the key properties of [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea?
[(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea has a molecular weight of 311.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]urea is sourced from PubChem (CID 11151075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).