2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

C26H30N2O4 — CID 95081140

IUPAC2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCC(=O)c1c(C)n(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12
InChIInChI=1S/C26H30N2O4/c1-16(2)26(19-10-11-22-23(14-19)32-13-7-12-31-22)27-24(30)15-28-17(3)25(18(4)29)20-8-5-6-9-21(20)28/h5-6,8-11,14,16,26H,7,12-13,15H2,1-4H3,(H,27,30)/t26-/m1/s1
InChIKeyPBAPEDYHYDLLLC-AREMUKBSSA-N
MW434.54 g/mol
LogP4.83
Rot. Bonds6

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

2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (PubChem CID 95081140) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
PubChem CID95081140
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCC(=O)c1c(C)n(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12
InChIInChI=1S/C26H30N2O4/c1-16(2)26(19-10-11-22-23(14-19)32-13-7-12-31-22)27-24(30)15-28-17(3)25(18(4)29)20-8-5-6-9-21(20)28/h5-6,8-11,14,16,26H,7,12-13,15H2,1-4H3,(H,27,30)/t26-/m1/s1
InChIKeyPBAPEDYHYDLLLC-AREMUKBSSA-N
XLogP4.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 40751497
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide
CID 95081107
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
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-[(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-fluorophenyl)sulfanylacetamide
CID 8886341
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
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24579327
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 40919596

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (CID 95081140) is 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is CC(=O)c1c(C)n(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc12.
What is the InChIKey of 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The InChIKey is PBAPEDYHYDLLLC-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-16(2)26(19-10-11-22-23(14-19)32-13-7-12-31-22)27-24(30)15-28-17(3)25(18(4)29)20-8-5-6-9-21(20)28/h5-6,8-11,14,16,26H,7,12-13,15H2,1-4H3,(H,27,30)/t26-/m1/s1.
What are the key properties of 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 95081140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).