benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate

C27H23NO4 — CID 67583251

IUPACbenzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
SMILESO=C1Nc2ccc(C(=O)OCc3ccccc3)cc2C1=CC1Cc2ccccc2CC1O
InChIInChI=1S/C27H23NO4/c29-25-15-19-9-5-4-8-18(19)12-21(25)14-23-22-13-20(10-11-24(22)28-26(23)30)27(31)32-16-17-6-2-1-3-7-17/h1-11,13-14,21,25,29H,12,15-16H2,(H,28,30)
InChIKeyUYYAYSKPRPEXHS-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.16
Rot. Bonds4

About benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate

benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate (PubChem CID 67583251) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
PubChem CID67583251
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Namebenzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
SMILESO=C1Nc2ccc(C(=O)OCc3ccccc3)cc2C1=CC1Cc2ccccc2CC1O
InChIInChI=1S/C27H23NO4/c29-25-15-19-9-5-4-8-18(19)12-21(25)14-23-22-13-20(10-11-24(22)28-26(23)30)27(31)32-16-17-6-2-1-3-7-17/h1-11,13-14,21,25,29H,12,15-16H2,(H,28,30)
InChIKeyUYYAYSKPRPEXHS-UHFFFAOYSA-N
XLogP4.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate with MolForge

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Related Compounds

benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
CID 57055183
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
benzyl benzoate
CID 2345
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
CID 90254651
benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
CID 101373443
2-(3-oxo-7-phenylmethoxycarbonyl-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate
CID 22451986
[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl benzoate
CID 46916911
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate
CID 140939009

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate?
The IUPAC name of benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate (CID 67583251) is benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate.
What is the SMILES notation for benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate?
The canonical SMILES for benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate is O=C1Nc2ccc(C(=O)OCc3ccccc3)cc2C1=CC1Cc2ccccc2CC1O.
What is the InChIKey of benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate?
The InChIKey is UYYAYSKPRPEXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c29-25-15-19-9-5-4-8-18(19)12-21(25)14-23-22-13-20(10-11-24(22)28-26(23)30)27(31)32-16-17-6-2-1-3-7-17/h1-11,13-14,21,25,29H,12,15-16H2,(H,28,30).
What are the key properties of benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate?
benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate is sourced from PubChem (CID 67583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).