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

C35H34N6O4 — CID 69175867

IUPAC1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)/C4=C/Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1
InChIInChI=1S/C35H34N6O4/c1-40-16-18-41(19-17-40)28-11-7-25(8-12-28)36-22-31-30-15-6-24(21-32(30)39-34(31)43)33(42)23-4-3-5-27(20-23)38-35(44)37-26-9-13-29(45-2)14-10-26/h3-15,20-22,36H,16-19H2,1-2H3,(H,39,43)(H2,37,38,44)/b31-22+
InChIKeyVJIWVXXJRUQQRR-DFKUXCBWSA-N
MW602.70 g/mol
LogP5.73
Rot. Bonds8

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

1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea (PubChem CID 69175867) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea
PubChem CID69175867
Molecular FormulaC35H34N6O4
Molecular Weight602.70 g/mol
Exact Mass602.26
IUPAC Name1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)/C4=C/Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1
InChIInChI=1S/C35H34N6O4/c1-40-16-18-41(19-17-40)28-11-7-25(8-12-28)36-22-31-30-15-6-24(21-32(30)39-34(31)43)33(42)23-4-3-5-27(20-23)38-35(44)37-26-9-13-29(45-2)14-10-26/h3-15,20-22,36H,16-19H2,1-2H3,(H,39,43)(H2,37,38,44)/b31-22+
InChIKeyVJIWVXXJRUQQRR-DFKUXCBWSA-N
XLogP5.73
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea
CID 69177712
1-(2-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea
CID 69153230
2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide
CID 69154163
5-acetyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
CID 73224787
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
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-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
CID 91035542
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
CID 140665474
3-[(4-methoxyphenyl)carbamoylamino]benzamide
CID 572736
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 42663789

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea (CID 69175867) is 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea is COc1ccc(NC(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)/C4=C/Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea?
The InChIKey is VJIWVXXJRUQQRR-DFKUXCBWSA-N. The full InChI is InChI=1S/C35H34N6O4/c1-40-16-18-41(19-17-40)28-11-7-25(8-12-28)36-22-31-30-15-6-24(21-32(30)39-34(31)43)33(42)23-4-3-5-27(20-23)38-35(44)37-26-9-13-29(45-2)14-10-26/h3-15,20-22,36H,16-19H2,1-2H3,(H,39,43)(H2,37,38,44)/b31-22+.
What are the key properties of 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea?
1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea has a molecular weight of 602.70 g/mol, XLogP of 5.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]urea is sourced from PubChem (CID 69175867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).