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

C21H19N5O2 — CID 23647604

IUPAC[(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
SMILESNCc1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1
InChIInChI=1S/C21H19N5O2/c22-10-12-2-1-3-13(6-12)14-7-16(24-11-14)9-18-17-8-15(25-21(23)28)4-5-19(17)26-20(18)27/h1-9,11,24H,10,22H2,(H,26,27)(H3,23,25,28)/b18-9-
InChIKeyPNBXRRJXVOABCN-NVMNQCDNSA-N
MW373.42 g/mol
LogP3.12
Rot. Bonds4

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

[(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea (PubChem CID 23647604) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea.

Molecular Properties

Compound Name[(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
PubChem CID23647604
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name[(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
SMILESNCc1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1
InChIInChI=1S/C21H19N5O2/c22-10-12-2-1-3-13(6-12)14-7-16(24-11-14)9-18-17-8-15(25-21(23)28)4-5-19(17)26-20(18)27/h1-9,11,24H,10,22H2,(H,26,27)(H3,23,25,28)/b18-9-
InChIKeyPNBXRRJXVOABCN-NVMNQCDNSA-N
XLogP3.12
TPSA126.03 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.12
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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Related Compounds

3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
Bisindolylmaleimide VIII
CID 2403
Gnf-5837
CID 59397065
Iron oxide, spent
CID 5327711
5-Carboxamidotryptamine
CID 1809
Arcyriarubin A
CID 2399
BX-517
CID 11161844
N-(1H-indol-5-yl)benzamide
CID 2814138
2-[2-(1H-indol-3-yl)ethyl]-1H-Isoindole-1,3(2H)-dione
CID 288577
N-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-5-yl]acetamide
CID 11323104
Bisindolylmaleimide III
CID 2398
5-((2-Aminoethyl)amino)-6-fluoro-3-(1H-pyrrol-2-YL)benzo(CD)indol-2(1H)-one
CID 447766

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The IUPAC name of [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea (CID 23647604) is [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea.
What is the SMILES notation for [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The canonical SMILES for [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea is NCc1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1.
What is the InChIKey of [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The InChIKey is PNBXRRJXVOABCN-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-10-12-2-1-3-13(6-12)14-7-16(24-11-14)9-18-17-8-15(25-21(23)28)4-5-19(17)26-20(18)27/h1-9,11,24H,10,22H2,(H,26,27)(H3,23,25,28)/b18-9-.
What are the key properties of [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
[(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea has a molecular weight of 373.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[[4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea is sourced from PubChem (CID 23647604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).