2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C25H25N3O3 — CID 143304643

IUPAC2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1c(/C=C2/C(=O)Nc3ccccc32)c2ccccc2n1CC(=O)NCC1CCCO1
InChIInChI=1S/C25H25N3O3/c1-16-20(13-21-18-8-2-4-10-22(18)27-25(21)30)19-9-3-5-11-23(19)28(16)15-24(29)26-14-17-7-6-12-31-17/h2-5,8-11,13,17H,6-7,12,14-15H2,1H3,(H,26,29)(H,27,30)/b21-13+
InChIKeyPNNROUCAVKRSJB-FYJGNVAPSA-N
MW415.49 g/mol
LogP3.74
Rot. Bonds5

About 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 143304643) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID143304643
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1c(/C=C2/C(=O)Nc3ccccc32)c2ccccc2n1CC(=O)NCC1CCCO1
InChIInChI=1S/C25H25N3O3/c1-16-20(13-21-18-8-2-4-10-22(18)27-25(21)30)19-9-3-5-11-23(19)28(16)15-24(29)26-14-17-7-6-12-31-17/h2-5,8-11,13,17H,6-7,12,14-15H2,1H3,(H,26,29)(H,27,30)/b21-13+
InChIKeyPNNROUCAVKRSJB-FYJGNVAPSA-N
XLogP3.74
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 6262622
2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5069919
2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide
CID 171669005
2-(3-cyano-2-methylindol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 668670
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913
2-(3-methyl-1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478767
2-[3-[(E)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41140881
2-(3-cyanoindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2912319
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46925423
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 92651209
N-(oxolan-2-ylmethyl)-2-[3-[(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 3455960
N-(oxolan-2-ylmethyl)-2-[2-oxo-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)quinolin-1-yl]acetamide
CID 51369407

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 143304643) is 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is Cc1c(/C=C2/C(=O)Nc3ccccc32)c2ccccc2n1CC(=O)NCC1CCCO1.
What is the InChIKey of 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is PNNROUCAVKRSJB-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-20(13-21-18-8-2-4-10-22(18)27-25(21)30)19-9-3-5-11-23(19)28(16)15-24(29)26-14-17-7-6-12-31-17/h2-5,8-11,13,17H,6-7,12,14-15H2,1H3,(H,26,29)(H,27,30)/b21-13+.
What are the key properties of 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 415.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 143304643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).