ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate

C29H29N3O4 — CID 4211062

IUPACethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)CC1
InChIInChI=1S/C29H29N3O4/c1-2-35-29(34)21-16-18-31(19-17-21)20-32-26-11-7-6-10-25(26)27(28(32)33)30-22-12-14-24(15-13-22)36-23-8-4-3-5-9-23/h3-15,21H,2,16-20H2,1H3/b30-27+
InChIKeyKINJFZPPUVTMEK-KDJFERLWSA-N
MW483.57 g/mol
LogP5.18
Rot. Bonds7

About ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 4211062) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID4211062
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Nameethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)CC1
InChIInChI=1S/C29H29N3O4/c1-2-35-29(34)21-16-18-31(19-17-21)20-32-26-11-7-6-10-25(26)27(28(32)33)30-22-12-14-24(15-13-22)36-23-8-4-3-5-9-23/h3-15,21H,2,16-20H2,1H3/b30-27+
InChIKeyKINJFZPPUVTMEK-KDJFERLWSA-N
XLogP5.18
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate
CID 17380023
1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one
CID 17368137
3-(4-methoxyphenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 1250579
1-[[3-(3-bromo-4-methylphenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxamide
CID 17368139
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
3-(4-methylphenyl)imino-1-(morpholin-4-ylmethyl)indol-2-one
CID 746190
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3,5-dimethylphenyl)iminoindol-2-one
CID 17370028
ethyl 1-[(6-fluoro-2,3-dioxoindol-1-yl)methyl]piperidine-4-carboxylate
CID 9281963
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 92517755
ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate
CID 1202162
1-ethyl-3-phenyliminoindol-2-one
CID 23936952

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate (CID 4211062) is ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)CC1.
What is the InChIKey of ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is KINJFZPPUVTMEK-KDJFERLWSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-2-35-29(34)21-16-18-31(19-17-21)20-32-26-11-7-6-10-25(26)27(28(32)33)30-22-12-14-24(15-13-22)36-23-8-4-3-5-9-23/h3-15,21H,2,16-20H2,1H3/b30-27+.
What are the key properties of ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 4211062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).