[(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate

C62H60N8O8 — CID 172987587

IUPAC[(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1cn(-c2ccccc2)c2ccccc12.CC(=O)O/N=C(\C)c1cn(C)c2ccccc12.CC(=O)O/N=C(\C)c1cn(Cc2ccccc2)c2ccccc12.CC(=O)O/N=C/c1cn(C)c2ccccc12
InChIInChI=1S/C19H18N2O2.C18H16N2O2.C13H14N2O2.C12H12N2O2/c1-14(20-23-15(2)22)18-13-21(12-16-8-4-3-5-9-16)19-11-7-6-10-17(18)19;1-13(19-22-14(2)21)17-12-20(15-8-4-3-5-9-15)18-11-7-6-10-16(17)18;1-9(14-17-10(2)16)12-8-15(3)13-7-5-4-6-11(12)13;1-9(15)16-13-7-10-8-14(2)12-6-4-3-5-11(10)12/h3-11,13H,12H2,1-2H3;3-12H,1-2H3;4-8H,1-3H3;3-8H,1-2H3/b20-14+;19-13+;14-9+;13-7+
InChIKeyNILYZFUIDMJWRD-HTPNWOQNSA-N
MW1045.21 g/mol
LogP12.44
Rot. Bonds11

About [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate

[(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate (PubChem CID 172987587) has the molecular formula C62H60N8O8 and a molecular weight of 1045.21 g/mol. Its IUPAC name is [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate
PubChem CID172987587
Molecular FormulaC62H60N8O8
Molecular Weight1045.21 g/mol
Exact Mass1044.45
IUPAC Name[(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1cn(-c2ccccc2)c2ccccc12.CC(=O)O/N=C(\C)c1cn(C)c2ccccc12.CC(=O)O/N=C(\C)c1cn(Cc2ccccc2)c2ccccc12.CC(=O)O/N=C/c1cn(C)c2ccccc12
InChIInChI=1S/C19H18N2O2.C18H16N2O2.C13H14N2O2.C12H12N2O2/c1-14(20-23-15(2)22)18-13-21(12-16-8-4-3-5-9-16)19-11-7-6-10-17(18)19;1-13(19-22-14(2)21)17-12-20(15-8-4-3-5-9-15)18-11-7-6-10-16(17)18;1-9(14-17-10(2)16)12-8-15(3)13-7-5-4-6-11(12)13;1-9(15)16-13-7-10-8-14(2)12-6-4-3-5-11(10)12/h3-11,13H,12H2,1-2H3;3-12H,1-2H3;4-8H,1-3H3;3-8H,1-2H3/b20-14+;19-13+;14-9+;13-7+
InChIKeyNILYZFUIDMJWRD-HTPNWOQNSA-N
XLogP12.44
TPSA174.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.21
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate with MolForge

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Related Compounds

[(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate
CID 126609690
3-[(1-benzylindol-3-yl)methylideneamino]oxypropan-1-ol
CID 86598364
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate
CID 172966349
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate
CID 86598366
[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
CID 145280229
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
CID 16681599
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110524057

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate?
The IUPAC name of [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate (CID 172987587) is [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate?
The canonical SMILES for [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate is CC(=O)O/N=C(\C)c1cn(-c2ccccc2)c2ccccc12.CC(=O)O/N=C(\C)c1cn(C)c2ccccc12.CC(=O)O/N=C(\C)c1cn(Cc2ccccc2)c2ccccc12.CC(=O)O/N=C/c1cn(C)c2ccccc12.
What is the InChIKey of [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate?
The InChIKey is NILYZFUIDMJWRD-HTPNWOQNSA-N. The full InChI is InChI=1S/C19H18N2O2.C18H16N2O2.C13H14N2O2.C12H12N2O2/c1-14(20-23-15(2)22)18-13-21(12-16-8-4-3-5-9-16)19-11-7-6-10-17(18)19;1-13(19-22-14(2)21)17-12-20(15-8-4-3-5-9-15)18-11-7-6-10-16(17)18;1-9(14-17-10(2)16)12-8-15(3)13-7-5-4-6-11(12)13;1-9(15)16-13-7-10-8-14(2)12-6-4-3-5-11(10)12/h3-11,13H,12H2,1-2H3;3-12H,1-2H3;4-8H,1-3H3;3-8H,1-2H3/b20-14+;19-13+;14-9+;13-7+.
What are the key properties of [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate?
[(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate has a molecular weight of 1045.21 g/mol, XLogP of 12.44, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate is sourced from PubChem (CID 172987587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).