2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone

C26H24N2O3 — CID 17449108

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCC(NC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H24N2O3/c1-17(19-11-12-23-24(15-19)31-14-13-30-23)28-25(18-7-3-2-4-8-18)26(29)21-16-27-22-10-6-5-9-20(21)22/h2-12,15-17,25,27-28H,13-14H2,1H3
InChIKeyUZGSCCYDBCQYLH-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.21
Rot. Bonds6

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 17449108) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID17449108
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCC(NC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H24N2O3/c1-17(19-11-12-23-24(15-19)31-14-13-30-23)28-25(18-7-3-2-4-8-18)26(29)21-16-27-22-10-6-5-9-20(21)22/h2-12,15-17,25,27-28H,13-14H2,1H3
InChIKeyUZGSCCYDBCQYLH-UHFFFAOYSA-N
XLogP5.21
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone with MolForge

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Related Compounds

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 39912469
(2S)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 9441385
(2R)-1-(1H-indol-3-yl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-phenylethanone
CID 31443537
(2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 8891084
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
CID 42656837
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7888971
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2606708
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone
CID 110655309
2-(3-hydroxyanilino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86729082
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylethanone
CID 9356699

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone (CID 17449108) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone is CC(NC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is UZGSCCYDBCQYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-17(19-11-12-23-24(15-19)31-14-13-30-23)28-25(18-7-3-2-4-8-18)26(29)21-16-27-22-10-6-5-9-20(21)22/h2-12,15-17,25,27-28H,13-14H2,1H3.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 412.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 17449108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).