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

C26H30N4O5 — CID 41140881

IUPAC2-[3-[(E)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(Cn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21)NC[C@H]1CCCO1
InChIInChI=1S/C26H30N4O5/c31-23(27-14-19-9-6-12-35-19)16-29-15-17(20-10-4-5-11-22(20)29)13-21-24(32)28-26(34)30(25(21)33)18-7-2-1-3-8-18/h4-5,10-11,13,15,18-19H,1-3,6-9,12,14,16H2,(H,27,31)(H,28,32,34)/b21-13+/t19-/m1/s1
InChIKeyWVADNXANAVHIPR-DBRLUCFCSA-N
MW478.55 g/mol
LogP2.73
Rot. Bonds6

About 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

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 (PubChem CID 41140881) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[(E)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID41140881
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name2-[3-[(E)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(Cn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21)NC[C@H]1CCCO1
InChIInChI=1S/C26H30N4O5/c31-23(27-14-19-9-6-12-35-19)16-29-15-17(20-10-4-5-11-22(20)29)13-21-24(32)28-26(34)30(25(21)33)18-7-2-1-3-8-18/h4-5,10-11,13,15,18-19H,1-3,6-9,12,14,16H2,(H,27,31)(H,28,32,34)/b21-13+/t19-/m1/s1
InChIKeyWVADNXANAVHIPR-DBRLUCFCSA-N
XLogP2.73
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2939717
N-(oxolan-2-ylmethyl)-2-[3-[(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 3455960
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 92651209
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126132204
N-[[(2R)-oxolan-2-yl]methyl]-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126137201
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126148931
2-(3-cyanoindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2912319
2-[3-[(Z)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126132110
2-[3-(cyclopropanecarbonyl)indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 963184
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126130798

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21)NC[C@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is WVADNXANAVHIPR-DBRLUCFCSA-N. The full InChI is InChI=1S/C26H30N4O5/c31-23(27-14-19-9-6-12-35-19)16-29-15-17(20-10-4-5-11-22(20)29)13-21-24(32)28-26(34)30(25(21)33)18-7-2-1-3-8-18/h4-5,10-11,13,15,18-19H,1-3,6-9,12,14,16H2,(H,27,31)(H,28,32,34)/b21-13+/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41140881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).