N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide

C26H30N2O4 — CID 95081107

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide
SMILESCCC(=O)c1cn(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12
InChIInChI=1S/C26H30N2O4/c1-4-22(29)20-15-28(21-9-6-5-8-19(20)21)16-25(30)27-26(17(2)3)18-10-11-23-24(14-18)32-13-7-12-31-23/h5-6,8-11,14-15,17,26H,4,7,12-13,16H2,1-3H3,(H,27,30)/t26-/m0/s1
InChIKeyHXGNRBWLRZASKG-SANMLTNESA-N
MW434.54 g/mol
LogP4.91
Rot. Bonds7

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide (PubChem CID 95081107) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide
PubChem CID95081107
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide
SMILESCCC(=O)c1cn(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12
InChIInChI=1S/C26H30N2O4/c1-4-22(29)20-15-28(21-9-6-5-8-19(20)21)16-25(30)27-26(17(2)3)18-10-11-23-24(14-18)32-13-7-12-31-23/h5-6,8-11,14-15,17,26H,4,7,12-13,16H2,1-3H3,(H,27,30)/t26-/m0/s1
InChIKeyHXGNRBWLRZASKG-SANMLTNESA-N
XLogP4.91
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
CID 95081109
2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 95081140
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 42941035
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 40751497
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetamide
CID 55391303
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41154955
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(4-hydroxybutyl)piperazin-1-yl]acetamide
CID 95785955
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 51924562

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide (CID 95081107) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide is CCC(=O)c1cn(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide?
The InChIKey is HXGNRBWLRZASKG-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-22(29)20-15-28(21-9-6-5-8-19(20)21)16-25(30)27-26(17(2)3)18-10-11-23-24(14-18)32-13-7-12-31-23/h5-6,8-11,14-15,17,26H,4,7,12-13,16H2,1-3H3,(H,27,30)/t26-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide has a molecular weight of 434.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide is sourced from PubChem (CID 95081107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).