4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide

C35H35N5O2 — CID 98582790

IUPAC4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C35H35N5O2/c1-26(28-12-6-3-7-13-28)36-34(41)29-16-18-30(19-17-29)37-33-31-14-8-9-15-32(31)40(35(33)42)25-39-22-20-38(21-23-39)24-27-10-4-2-5-11-27/h2-19,26H,20-25H2,1H3,(H,36,41)/b37-33-/t26-/m1/s1
InChIKeyNSXAIBDSVMYMTA-WCOSCEHPSA-N
MW557.70 g/mol
LogP5.42
Rot. Bonds8

About 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide

4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 98582790) has the molecular formula C35H35N5O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID98582790
Molecular FormulaC35H35N5O2
Molecular Weight557.70 g/mol
Exact Mass557.28
IUPAC Name4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C35H35N5O2/c1-26(28-12-6-3-7-13-28)36-34(41)29-16-18-30(19-17-29)37-33-31-14-8-9-15-32(31)40(35(33)42)25-39-22-20-38(21-23-39)24-27-10-4-2-5-11-27/h2-19,26H,20-25H2,1H3,(H,36,41)/b37-33-/t26-/m1/s1
InChIKeyNSXAIBDSVMYMTA-WCOSCEHPSA-N
XLogP5.42
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide with MolForge

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Related Compounds

1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one
CID 100817066
methyl 4-[(1-benzyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23826464
3-phenylimino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 1254994
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 43918790
3-(4-methylphenyl)imino-1-(morpholin-4-ylmethyl)indol-2-one
CID 746190
3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 90761877
1-benzyl-3-(4-bromophenyl)iminoindol-2-one
CID 24799240
4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 7413170
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1178263
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(1-phenylethyl)benzamide
CID 53135564
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one
CID 17385505

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 98582790) is 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is NSXAIBDSVMYMTA-WCOSCEHPSA-N. The full InChI is InChI=1S/C35H35N5O2/c1-26(28-12-6-3-7-13-28)36-34(41)29-16-18-30(19-17-29)37-33-31-14-8-9-15-32(31)40(35(33)42)25-39-22-20-38(21-23-39)24-27-10-4-2-5-11-27/h2-19,26H,20-25H2,1H3,(H,36,41)/b37-33-/t26-/m1/s1.
What are the key properties of 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide?
4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 557.70 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 98582790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).