[(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate

C75H71N7O8 — CID 172919631

IUPAC[(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
SMILESCC(=O)O/N=C(\Cc1ccccc1C)C(=O)c1c(C)n(-c2ccc(C(C)=O)cc2)c2ccccc12.CC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(N)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(C)c2ccccc12
InChIInChI=1S/C29H26N2O4.C25H23N3O2.C21H22N2O2/c1-18-9-5-6-10-23(18)17-26(30-35-21(4)33)29(34)28-19(2)31(27-12-8-7-11-25(27)28)24-15-13-22(14-16-24)20(3)32;1-17-7-3-4-8-19(17)15-24(27-30-18(2)29)23-16-28(21-13-11-20(26)12-14-21)25-10-6-5-9-22(23)25;1-4-21(24)25-22-19(13-16-10-6-5-9-15(16)2)18-14-23(3)20-12-8-7-11-17(18)20/h5-16H,17H2,1-4H3;3-14,16H,15,26H2,1-2H3;5-12,14H,4,13H2,1-3H3/b30-26+;27-24+;22-19+
InChIKeyBUKQLBLGUAAWCN-LVTUUBFISA-N
MW1198.43 g/mol
LogP15.21
Rot. Bonds17

About [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate

[(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate (PubChem CID 172919631) has the molecular formula C75H71N7O8 and a molecular weight of 1198.43 g/mol. Its IUPAC name is [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
PubChem CID172919631
Molecular FormulaC75H71N7O8
Molecular Weight1198.43 g/mol
Exact Mass1197.54
IUPAC Name[(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
SMILESCC(=O)O/N=C(\Cc1ccccc1C)C(=O)c1c(C)n(-c2ccc(C(C)=O)cc2)c2ccccc12.CC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(N)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(C)c2ccccc12
InChIInChI=1S/C29H26N2O4.C25H23N3O2.C21H22N2O2/c1-18-9-5-6-10-23(18)17-26(30-35-21(4)33)29(34)28-19(2)31(27-12-8-7-11-25(27)28)24-15-13-22(14-16-24)20(3)32;1-17-7-3-4-8-19(17)15-24(27-30-18(2)29)23-16-28(21-13-11-20(26)12-14-21)25-10-6-5-9-22(23)25;1-4-21(24)25-22-19(13-16-10-6-5-9-15(16)2)18-14-23(3)20-12-8-7-11-17(18)20/h5-16H,17H2,1-4H3;3-14,16H,15,26H2,1-2H3;5-12,14H,4,13H2,1-3H3/b30-26+;27-24+;22-19+
InChIKeyBUKQLBLGUAAWCN-LVTUUBFISA-N
XLogP15.21
TPSA190.93 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.43
LogP ≤ 515.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate?
The IUPAC name of [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate (CID 172919631) is [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate is CC(=O)O/N=C(\Cc1ccccc1C)C(=O)c1c(C)n(-c2ccc(C(C)=O)cc2)c2ccccc12.CC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(N)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(C)c2ccccc12.
What is the InChIKey of [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate?
The InChIKey is BUKQLBLGUAAWCN-LVTUUBFISA-N. The full InChI is InChI=1S/C29H26N2O4.C25H23N3O2.C21H22N2O2/c1-18-9-5-6-10-23(18)17-26(30-35-21(4)33)29(34)28-19(2)31(27-12-8-7-11-25(27)28)24-15-13-22(14-16-24)20(3)32;1-17-7-3-4-8-19(17)15-24(27-30-18(2)29)23-16-28(21-13-11-20(26)12-14-21)25-10-6-5-9-22(23)25;1-4-21(24)25-22-19(13-16-10-6-5-9-15(16)2)18-14-23(3)20-12-8-7-11-17(18)20/h5-16H,17H2,1-4H3;3-14,16H,15,26H2,1-2H3;5-12,14H,4,13H2,1-3H3/b30-26+;27-24+;22-19+.
What are the key properties of [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate?
[(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate has a molecular weight of 1198.43 g/mol, XLogP of 15.21, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate is sourced from PubChem (CID 172919631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).