2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide

C27H29N3O5 — CID 41106474

IUPAC2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C27H29N3O5/c31-25(29-13-7-1-2-8-14-29)17-30-16-21(20-9-3-4-10-22(20)30)26(32)27(33)28-15-19-18-34-23-11-5-6-12-24(23)35-19/h3-6,9-12,16,19H,1-2,7-8,13-15,17-18H2,(H,28,33)/t19-/m0/s1
InChIKeyHJVRTNFBHLUJRZ-IBGZPJMESA-N
MW475.55 g/mol
LogP3.18
Rot. Bonds6

About 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide

2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide (PubChem CID 41106474) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide
PubChem CID41106474
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C27H29N3O5/c31-25(29-13-7-1-2-8-14-29)17-30-16-21(20-9-3-4-10-22(20)30)26(32)27(33)28-15-19-18-34-23-11-5-6-12-24(23)35-19/h3-6,9-12,16,19H,1-2,7-8,13-15,17-18H2,(H,28,33)/t19-/m0/s1
InChIKeyHJVRTNFBHLUJRZ-IBGZPJMESA-N
XLogP3.18
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(oxolan-2-ylmethyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 16808099
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxoacetamide
CID 16808144
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-2-oxo-N-(thiophen-2-ylmethyl)acetamide
CID 18562402
ethyl 2-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]acetate
CID 7162391
N-[3-(diethylamino)propyl]-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7162399
N-(2-morpholin-4-ium-4-ylethyl)-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7162401
N-(3,3-diphenylpropyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 16808104
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
N-[3-(dipropylamino)propyl]-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 41429586
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(4-fluorophenyl)-2-oxoacetamide
CID 40506681
N,N-diethyl-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7066716
2-[3-(cyclohexanecarbonyl)indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 654893

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide?
The IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide (CID 41106474) is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide.
What is the SMILES notation for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide?
The canonical SMILES for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide is O=C(NC[C@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide?
The InChIKey is HJVRTNFBHLUJRZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N3O5/c31-25(29-13-7-1-2-8-14-29)17-30-16-21(20-9-3-4-10-22(20)30)26(32)27(33)28-15-19-18-34-23-11-5-6-12-24(23)35-19/h3-6,9-12,16,19H,1-2,7-8,13-15,17-18H2,(H,28,33)/t19-/m0/s1.
What are the key properties of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide?
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide has a molecular weight of 475.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxoacetamide is sourced from PubChem (CID 41106474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).