(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one

C20H22N2O3 — CID 8774784

IUPAC(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O3/c1-14(20(23)22-10-9-16-5-3-4-6-17(16)22)21(2)12-15-7-8-18-19(11-15)25-13-24-18/h3-8,11,14H,9-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyRURLKMBNJNAFPD-AWEZNQCLSA-N
MW338.41 g/mol
LogP2.82
Rot. Bonds4

About (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 8774784) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID8774784
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O3/c1-14(20(23)22-10-9-16-5-3-4-6-17(16)22)21(2)12-15-7-8-18-19(11-15)25-13-24-18/h3-8,11,14H,9-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyRURLKMBNJNAFPD-AWEZNQCLSA-N
XLogP2.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78808593
2-[(4-bromophenyl)methyl-methylamino]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4818858
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3-fluorophenyl)methyl-methylamino]propan-1-one
CID 8516194
1-(2,3-dihydroindol-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
CID 4881919
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-one
CID 39948944
4-[[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
CID 51227478
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propan-1-one
CID 8515151
4-[(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8924570
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7509416
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
2-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylamino]-N-propan-2-ylacetamide
CID 9049766
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 51244258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 8774784) is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2ccccc21)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is RURLKMBNJNAFPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14(20(23)22-10-9-16-5-3-4-6-17(16)22)21(2)12-15-7-8-18-19(11-15)25-13-24-18/h3-8,11,14H,9-10,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one?
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 338.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 8774784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).