N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide

C25H28N2O4 — CID 95081109

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
SMILESCC(C)C(=O)c1cn(CC(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)c2ccccc12
InChIInChI=1S/C25H28N2O4/c1-16(2)25(29)20-14-27(21-8-5-4-7-19(20)21)15-24(28)26-17(3)18-9-10-22-23(13-18)31-12-6-11-30-22/h4-5,7-10,13-14,16-17H,6,11-12,15H2,1-3H3,(H,26,28)/t17-/m1/s1
InChIKeyHGCCARNLNKDTJE-QGZVFWFLSA-N
MW420.51 g/mol
LogP4.52
Rot. Bonds6

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide (PubChem CID 95081109) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
PubChem CID95081109
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
SMILESCC(C)C(=O)c1cn(CC(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)c2ccccc12
InChIInChI=1S/C25H28N2O4/c1-16(2)25(29)20-14-27(21-8-5-4-7-19(20)21)15-24(28)26-17(3)18-9-10-22-23(13-18)31-12-6-11-30-22/h4-5,7-10,13-14,16-17H,6,11-12,15H2,1-3H3,(H,26,28)/t17-/m1/s1
InChIKeyHGCCARNLNKDTJE-QGZVFWFLSA-N
XLogP4.52
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.52
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-(3-propanoylindol-1-yl)acetamide
CID 95081107
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060738
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 5072343
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51983168
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide
CID 97020950
2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 95081140

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide (CID 95081109) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide is CC(C)C(=O)c1cn(CC(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)c2ccccc12.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide?
The InChIKey is HGCCARNLNKDTJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16(2)25(29)20-14-27(21-8-5-4-7-19(20)21)15-24(28)26-17(3)18-9-10-22-23(13-18)31-12-6-11-30-22/h4-5,7-10,13-14,16-17H,6,11-12,15H2,1-3H3,(H,26,28)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide is sourced from PubChem (CID 95081109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).