(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

C20H22N2O3 — CID 2462085

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O3/c1-13-11-15-5-3-4-6-17(15)22(13)20(23)14(2)21-16-7-8-18-19(12-16)25-10-9-24-18/h3-8,12-14,21H,9-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyXLYITJSDNIMBHV-ZIAGYGMSSA-N
MW338.41 g/mol
LogP3.24
Rot. Bonds3

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 2462085) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID2462085
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O3/c1-13-11-15-5-3-4-6-17(15)22(13)20(23)14(2)21-16-7-8-18-19(12-16)25-10-9-24-18/h3-8,12-14,21H,9-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyXLYITJSDNIMBHV-ZIAGYGMSSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-(3-methylanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55351280
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108970024
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 31010331
methyl N-methyl-N-[4-[[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 95171946
3-methyl-N-[4-[[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]butanamide
CID 43049982
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 93238246
(2R)-2-[(6-methoxy-3-pyridinyl)amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 37303795
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)anilino]propan-1-one
CID 32786814
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
N-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 110866632
4-fluoro-N-[4-[[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]amino]phenyl]benzenesulfonamide
CID 30935060
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (CID 2462085) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is XLYITJSDNIMBHV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-11-15-5-3-4-6-17(15)22(13)20(23)14(2)21-16-7-8-18-19(12-16)25-10-9-24-18/h3-8,12-14,21H,9-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 338.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 2462085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).