(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one

C18H18N2O3 — CID 7509416

IUPAC(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H18N2O3/c1-12(19-14-6-7-16-17(10-14)23-11-22-16)18(21)20-9-8-13-4-2-3-5-15(13)20/h2-7,10,12,19H,8-9,11H2,1H3/t12-/m1/s1
InChIKeyOEZWOEBUQIRUBJ-GFCCVEGCSA-N
MW310.35 g/mol
LogP2.81
Rot. Bonds3

About (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one

(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 7509416) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID7509416
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H18N2O3/c1-12(19-14-6-7-16-17(10-14)23-11-22-16)18(21)20-9-8-13-4-2-3-5-15(13)20/h2-7,10,12,19H,8-9,11H2,1H3/t12-/m1/s1
InChIKeyOEZWOEBUQIRUBJ-GFCCVEGCSA-N
XLogP2.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.81
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

N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41119310
N-[4-[[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41119311
1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-3-methylanilino)propan-1-one
CID 87033332
N-[4-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-N-methylacetamide
CID 86861188
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 8774784
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethoxyanilino)propan-1-one
CID 8024233
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(6-methoxy-3-pyridinyl)amino]propan-1-one
CID 37303828
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78808593
methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 133285144
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methylurea
CID 46383472
N-[4-[[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]amino]phenyl]methanesulfonamide
CID 31268249

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 7509416) is (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one is C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)N1CCc2ccccc21.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is OEZWOEBUQIRUBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12(19-14-6-7-16-17(10-14)23-11-22-16)18(21)20-9-8-13-4-2-3-5-15(13)20/h2-7,10,12,19H,8-9,11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one?
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 310.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 7509416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).