1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea

C34H32N6O3 — CID 69177712

IUPAC1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea
SMILESCN1CCN(c2ccc(N/C=C3/C(=O)Nc4cc(C(=O)c5cccc(NC(=O)Nc6ccccc6)c5)ccc43)cc2)CC1
InChIInChI=1S/C34H32N6O3/c1-39-16-18-40(19-17-39)28-13-11-25(12-14-28)35-22-30-29-15-10-24(21-31(29)38-33(30)42)32(41)23-6-5-9-27(20-23)37-34(43)36-26-7-3-2-4-8-26/h2-15,20-22,35H,16-19H2,1H3,(H,38,42)(H2,36,37,43)/b30-22+
InChIKeyPNNVFNIRZHIAFK-JBASAIQMSA-N
MW572.67 g/mol
LogP5.72
Rot. Bonds7

About 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea

1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea (PubChem CID 69177712) has the molecular formula C34H32N6O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea
PubChem CID69177712
Molecular FormulaC34H32N6O3
Molecular Weight572.67 g/mol
Exact Mass572.25
IUPAC Name1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea
SMILESCN1CCN(c2ccc(N/C=C3/C(=O)Nc4cc(C(=O)c5cccc(NC(=O)Nc6ccccc6)c5)ccc43)cc2)CC1
InChIInChI=1S/C34H32N6O3/c1-39-16-18-40(19-17-39)28-13-11-25(12-14-28)35-22-30-29-15-10-24(21-31(29)38-33(30)42)32(41)23-6-5-9-27(20-23)37-34(43)36-26-7-3-2-4-8-26/h2-15,20-22,35H,16-19H2,1H3,(H,38,42)(H2,36,37,43)/b30-22+
InChIKeyPNNVFNIRZHIAFK-JBASAIQMSA-N
XLogP5.72
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea
CID 69175867
1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea
CID 69153230
5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
CID 73224787
2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide
CID 69154163
1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
CID 91035542
1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
CID 91011212
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-(3-benzoylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 44533311
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 68871839
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea (CID 69177712) is 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea is CN1CCN(c2ccc(N/C=C3/C(=O)Nc4cc(C(=O)c5cccc(NC(=O)Nc6ccccc6)c5)ccc43)cc2)CC1.
What is the InChIKey of 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea?
The InChIKey is PNNVFNIRZHIAFK-JBASAIQMSA-N. The full InChI is InChI=1S/C34H32N6O3/c1-39-16-18-40(19-17-39)28-13-11-25(12-14-28)35-22-30-29-15-10-24(21-31(29)38-33(30)42)32(41)23-6-5-9-27(20-23)37-34(43)36-26-7-3-2-4-8-26/h2-15,20-22,35H,16-19H2,1H3,(H,38,42)(H2,36,37,43)/b30-22+.
What are the key properties of 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea?
1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea has a molecular weight of 572.67 g/mol, XLogP of 5.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea is sourced from PubChem (CID 69177712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).