2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide

C36H35N5O5 — CID 69154163

IUPAC2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4=CNc3ccc(N4CCN(C)CC4)cc3)c2)c(OC)c1
InChIInChI=1S/C36H35N5O5/c1-40-15-17-41(18-16-40)27-10-8-25(9-11-27)37-22-31-29-13-7-24(20-32(29)39-36(31)44)34(42)23-5-4-6-26(19-23)38-35(43)30-14-12-28(45-2)21-33(30)46-3/h4-14,19-22,37H,15-18H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyUCCCLPNTRXELNM-UHFFFAOYSA-N
MW617.71 g/mol
LogP5.34
Rot. Bonds9

About 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide

2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide (PubChem CID 69154163) has the molecular formula C36H35N5O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide
PubChem CID69154163
Molecular FormulaC36H35N5O5
Molecular Weight617.71 g/mol
Exact Mass617.26
IUPAC Name2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4=CNc3ccc(N4CCN(C)CC4)cc3)c2)c(OC)c1
InChIInChI=1S/C36H35N5O5/c1-40-15-17-41(18-16-40)27-10-8-25(9-11-27)37-22-31-29-13-7-24(20-32(29)39-36(31)44)34(42)23-5-4-6-26(19-23)38-35(43)30-14-12-28(45-2)21-33(30)46-3/h4-14,19-22,37H,15-18H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyUCCCLPNTRXELNM-UHFFFAOYSA-N
XLogP5.34
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
1-[3-[(3E)-3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-3-phenylurea
CID 69177712
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-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
CID 91011212
5-acetyl-N-[4-[3-[(3-hydroxy-4-methoxyanilino)methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]thiophene-2-carboxamide
CID 73224483
3-[(2,4-dimethoxybenzoyl)amino]benzoate
CID 7375040
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-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 69442778
4-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-propan-2-yloxybenzamide
CID 119045853

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide (CID 69154163) is 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4=CNc3ccc(N4CCN(C)CC4)cc3)c2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide?
The InChIKey is UCCCLPNTRXELNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5/c1-40-15-17-41(18-16-40)27-10-8-25(9-11-27)37-22-31-29-13-7-24(20-32(29)39-36(31)44)34(42)23-5-4-6-26(19-23)38-35(43)30-14-12-28(45-2)21-33(30)46-3/h4-14,19-22,37H,15-18H2,1-3H3,(H,38,43)(H,39,44).
What are the key properties of 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide?
2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide has a molecular weight of 617.71 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]benzamide is sourced from PubChem (CID 69154163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).