ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C29H29N3O5 — CID 91433807

IUPACethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCNCc1ccc(/N=C(\c2ccc3c(c2)OCCO3)C2C(=O)Nc3cc(C(=O)OCC)ccc32)cc1
InChIInChI=1S/C29H29N3O5/c1-3-30-17-18-5-9-21(10-6-18)31-27(19-8-12-24-25(16-19)37-14-13-36-24)26-22-11-7-20(29(34)35-4-2)15-23(22)32-28(26)33/h5-12,15-16,26,30H,3-4,13-14,17H2,1-2H3,(H,32,33)/b31-27+
InChIKeyCOTBPHXKULJCDW-TVKQRKNISA-N
MW499.57 g/mol
LogP4.60
Rot. Bonds8

About ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91433807) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID91433807
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Nameethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCNCc1ccc(/N=C(\c2ccc3c(c2)OCCO3)C2C(=O)Nc3cc(C(=O)OCC)ccc32)cc1
InChIInChI=1S/C29H29N3O5/c1-3-30-17-18-5-9-21(10-6-18)31-27(19-8-12-24-25(16-19)37-14-13-36-24)26-22-11-7-20(29(34)35-4-2)15-23(22)32-28(26)33/h5-12,15-16,26,30H,3-4,13-14,17H2,1-2H3,(H,32,33)/b31-27+
InChIKeyCOTBPHXKULJCDW-TVKQRKNISA-N
XLogP4.60
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91256729
ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90917621
ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90866705
methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91551812
ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91444861
ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 90784307
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91151550
5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one
CID 91175087
ethyl 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91058091
methyl 3-[N-[4-[[3-(dimethylamino)propylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90711367
ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91064641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91433807) is ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCNCc1ccc(/N=C(\c2ccc3c(c2)OCCO3)C2C(=O)Nc3cc(C(=O)OCC)ccc32)cc1.
What is the InChIKey of ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is COTBPHXKULJCDW-TVKQRKNISA-N. The full InChI is InChI=1S/C29H29N3O5/c1-3-30-17-18-5-9-21(10-6-18)31-27(19-8-12-24-25(16-19)37-14-13-36-24)26-22-11-7-20(29(34)35-4-2)15-23(22)32-28(26)33/h5-12,15-16,26,30H,3-4,13-14,17H2,1-2H3,(H,32,33)/b31-27+.
What are the key properties of ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91433807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).