2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C25H28N4O4 — CID 41118362

IUPAC2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESO=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H28N4O4/c30-24(26-10-9-18-15-27-20-6-2-1-5-19(18)20)16-28-11-13-29(14-12-28)25(31)23-17-32-21-7-3-4-8-22(21)33-23/h1-8,15,23,27H,9-14,16-17H2,(H,26,30)/t23-/m0/s1
InChIKeyRMFRGNAYHWVIKN-QHCPKHFHSA-N
MW448.52 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 41118362) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID41118362
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESO=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H28N4O4/c30-24(26-10-9-18-15-27-20-6-2-1-5-19(18)20)16-28-11-13-29(14-12-28)25(31)23-17-32-21-7-3-4-8-22(21)33-23/h1-8,15,23,27H,9-14,16-17H2,(H,26,30)/t23-/m0/s1
InChIKeyRMFRGNAYHWVIKN-QHCPKHFHSA-N
XLogP1.81
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9368447
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 17413437
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9367838
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42397929
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9367930
N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595951
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29129232
N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8620098
N'-[2-(1H-indol-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42905192
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26551169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 41118362) is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is RMFRGNAYHWVIKN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-24(26-10-9-18-15-27-20-6-2-1-5-19(18)20)16-28-11-13-29(14-12-28)25(31)23-17-32-21-7-3-4-8-22(21)33-23/h1-8,15,23,27H,9-14,16-17H2,(H,26,30)/t23-/m0/s1.
What are the key properties of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 448.52 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 41118362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).