(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone

C25H22N2O3 — CID 39912469

IUPAC(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@H](Nc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C25H22N2O3/c28-25(20-16-26-21-10-5-4-9-19(20)21)24(17-7-2-1-3-8-17)27-18-11-12-22-23(15-18)30-14-6-13-29-22/h1-5,7-12,15-16,24,26-27H,6,13-14H2/t24-/m1/s1
InChIKeyLWCJCNMMTJZDBO-XMMPIXPASA-N
MW398.46 g/mol
LogP5.37
Rot. Bonds5

About (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 39912469) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID39912469
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@H](Nc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C25H22N2O3/c28-25(20-16-26-21-10-5-4-9-19(20)21)24(17-7-2-1-3-8-17)27-18-11-12-22-23(15-18)30-14-6-13-29-22/h1-5,7-12,15-16,24,26-27H,6,13-14H2/t24-/m1/s1
InChIKeyLWCJCNMMTJZDBO-XMMPIXPASA-N
XLogP5.37
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 17449108
2-(3-hydroxyanilino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86729082
(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 41146002
1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone
CID 86728635
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-phenylacetamide
CID 78807692
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone
CID 110655309
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 40855341
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7888971
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 45491002
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide
CID 7509426
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylethanone
CID 9356699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide
CID 3882044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone (CID 39912469) is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone is O=C(c1c[nH]c2ccccc12)[C@H](Nc1ccc2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is LWCJCNMMTJZDBO-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22N2O3/c28-25(20-16-26-21-10-5-4-9-19(20)21)24(17-7-2-1-3-8-17)27-18-11-12-22-23(15-18)30-14-6-13-29-22/h1-5,7-12,15-16,24,26-27H,6,13-14H2/t24-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone?
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 398.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 39912469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).