1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one

C46H46N8O2 — CID 100817066

IUPAC1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one
SMILESO=C1/C(=N\c2ccc(/N=C3\C(=O)N(CN4CCN(Cc5ccccc5)CC4)c4ccccc43)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C46H46N8O2/c55-45-43(39-15-7-9-17-41(39)53(45)33-51-27-23-49(24-28-51)31-35-11-3-1-4-12-35)47-37-19-21-38(22-20-37)48-44-40-16-8-10-18-42(40)54(46(44)56)34-52-29-25-50(26-30-52)32-36-13-5-2-6-14-36/h1-22H,23-34H2/b47-43-,48-44-
InChIKeyPSWRQKDUKFVDAN-CMNCGKLHSA-N
MW742.93 g/mol
LogP6.17
Rot. Bonds10

About 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one

1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one (PubChem CID 100817066) has the molecular formula C46H46N8O2 and a molecular weight of 742.93 g/mol. Its IUPAC name is 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one
PubChem CID100817066
Molecular FormulaC46H46N8O2
Molecular Weight742.93 g/mol
Exact Mass742.37
IUPAC Name1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one
SMILESO=C1/C(=N\c2ccc(/N=C3\C(=O)N(CN4CCN(Cc5ccccc5)CC4)c4ccccc43)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C46H46N8O2/c55-45-43(39-15-7-9-17-41(39)53(45)33-51-27-23-49(24-28-51)31-35-11-3-1-4-12-35)47-37-19-21-38(22-20-37)48-44-40-16-8-10-18-42(40)54(46(44)56)34-52-29-25-50(26-30-52)32-36-13-5-2-6-14-36/h1-22H,23-34H2/b47-43-,48-44-
InChIKeyPSWRQKDUKFVDAN-CMNCGKLHSA-N
XLogP6.17
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 98582790
3-phenylimino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 1254994
1-benzyl-3-(4-bromophenyl)iminoindol-2-one
CID 24799240
3-(4-methylphenyl)imino-1-(morpholin-4-ylmethyl)indol-2-one
CID 746190
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-phenyliminoindol-2-one
CID 1018072
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 1077253
1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one
CID 3995392
3-(4-methoxyphenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 1250579
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one
CID 17385505
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3,5-dimethylphenyl)iminoindol-2-one
CID 17370028
1-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029246
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one
CID 3611317

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one?
The IUPAC name of 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) is 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one?
The canonical SMILES for 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one is O=C1/C(=N\c2ccc(/N=C3\C(=O)N(CN4CCN(Cc5ccccc5)CC4)c4ccccc43)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one?
The InChIKey is PSWRQKDUKFVDAN-CMNCGKLHSA-N. The full InChI is InChI=1S/C46H46N8O2/c55-45-43(39-15-7-9-17-41(39)53(45)33-51-27-23-49(24-28-51)31-35-11-3-1-4-12-35)47-37-19-21-38(22-20-37)48-44-40-16-8-10-18-42(40)54(46(44)56)34-52-29-25-50(26-30-52)32-36-13-5-2-6-14-36/h1-22H,23-34H2/b47-43-,48-44-.
What are the key properties of 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one?
1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one has a molecular weight of 742.93 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one is sourced from PubChem (CID 100817066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).