3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one

C31H29N5O2 — CID 57189323

IUPAC3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1/C(=N/c1ccc(-c2cnc[nH]2)cc1)c1ccc(CCN2CCCCC2=O)cc1
InChIInChI=1S/C31H29N5O2/c37-28-7-3-4-17-36(28)18-16-21-8-10-23(11-9-21)30(29-25-5-1-2-6-26(25)35-31(29)38)34-24-14-12-22(13-15-24)27-19-32-20-33-27/h1-2,5-6,8-15,19-20,29H,3-4,7,16-18H2,(H,32,33)(H,35,38)/b34-30+
InChIKeyVBUVNZWOLFNIMV-VBMGMRCRSA-N
MW503.61 g/mol
LogP5.49
Rot. Bonds7

About 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one

3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 57189323) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
PubChem CID57189323
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC Name3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1/C(=N/c1ccc(-c2cnc[nH]2)cc1)c1ccc(CCN2CCCCC2=O)cc1
InChIInChI=1S/C31H29N5O2/c37-28-7-3-4-17-36(28)18-16-21-8-10-23(11-9-21)30(29-25-5-1-2-6-26(25)35-31(29)38)34-24-14-12-22(13-15-24)27-19-32-20-33-27/h1-2,5-6,8-15,19-20,29H,3-4,7,16-18H2,(H,32,33)(H,35,38)/b34-30+
InChIKeyVBUVNZWOLFNIMV-VBMGMRCRSA-N
XLogP5.49
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57160182
5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57071582
5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
CID 57283055
5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
CID 57147635
3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57012933
5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
CID 57142336
3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57059222
N-methyl-N-[4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-piperidin-1-ylacetamide
CID 91142119
3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57088229
2-oxo-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylic acid
CID 123468618
5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57079815
3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
CID 90817465

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (CID 57189323) is 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1/C(=N/c1ccc(-c2cnc[nH]2)cc1)c1ccc(CCN2CCCCC2=O)cc1.
What is the InChIKey of 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The InChIKey is VBUVNZWOLFNIMV-VBMGMRCRSA-N. The full InChI is InChI=1S/C31H29N5O2/c37-28-7-3-4-17-36(28)18-16-21-8-10-23(11-9-21)30(29-25-5-1-2-6-26(25)35-31(29)38)34-24-14-12-22(13-15-24)27-19-32-20-33-27/h1-2,5-6,8-15,19-20,29H,3-4,7,16-18H2,(H,32,33)(H,35,38)/b34-30+.
What are the key properties of 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 503.61 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-(1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57189323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).