N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide

C25H25N3O3 — CID 166635387

IUPACN-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc2c(ccn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C25H25N3O3/c1-3-23(29)28(21-9-10-22-20(17-21)11-14-27(22)2)25(12-15-31-16-13-25)24(30)26-18-19-7-5-4-6-8-19/h1,4-11,14,17H,12-13,15-16,18H2,2H3,(H,26,30)
InChIKeyCOEXPXJYMOAWPI-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.01
Rot. Bonds5

About N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide

N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide (PubChem CID 166635387) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide
PubChem CID166635387
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC NameN-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc2c(ccn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C25H25N3O3/c1-3-23(29)28(21-9-10-22-20(17-21)11-14-27(22)2)25(12-15-31-16-13-25)24(30)26-18-19-7-5-4-6-8-19/h1,4-11,14,17H,12-13,15-16,18H2,2H3,(H,26,30)
InChIKeyCOEXPXJYMOAWPI-UHFFFAOYSA-N
XLogP3.01
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166636363
4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769113
N-methyl-N-(1-methylindol-5-yl)benzamide
CID 54508219
N-benzyl-3-methoxyoxolane-3-carboxamide
CID 131015413
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-5-yl)prop-2-ynamide
CID 166635482
1-benzyl-3-[(4-methyloxan-4-yl)methyl]urea
CID 103742697
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
N-benzyl-1-hydroxy-2,2-dimethylcyclopropane-1-carboxamide
CID 132515764
(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone
CID 58017202
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-methylindole-5-carboxamide
CID 71753531
1-[(4-methoxyoxan-4-yl)methyl]-3-(1-methylindol-6-yl)urea
CID 126791651
1-N,1-N'-dibenzyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108974862

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide (CID 166635387) is N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide is C#CC(=O)N(c1ccc2c(ccn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide?
The InChIKey is COEXPXJYMOAWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-3-23(29)28(21-9-10-22-20(17-21)11-14-27(22)2)25(12-15-31-16-13-25)24(30)26-18-19-7-5-4-6-8-19/h1,4-11,14,17H,12-13,15-16,18H2,2H3,(H,26,30).
What are the key properties of N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide?
N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide is sourced from PubChem (CID 166635387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).