(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone

C25H22N2O3 — CID 8774768

IUPAC(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCN(Cc1ccc2c(c1)OCO2)[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-27(15-17-11-12-22-23(13-17)30-16-29-22)24(18-7-3-2-4-8-18)25(28)20-14-26-21-10-6-5-9-19(20)21/h2-14,24,26H,15-16H2,1H3/t24-/m0/s1
InChIKeyZSDIEBRBPOOGMS-DEOSSOPVSA-N
MW398.46 g/mol
LogP4.95
Rot. Bonds6

About (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 8774768) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID8774768
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCN(Cc1ccc2c(c1)OCO2)[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-27(15-17-11-12-22-23(13-17)30-16-29-22)24(18-7-3-2-4-8-18)25(28)20-14-26-21-10-6-5-9-19(20)21/h2-14,24,26H,15-16H2,1H3/t24-/m0/s1
InChIKeyZSDIEBRBPOOGMS-DEOSSOPVSA-N
XLogP4.95
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 9356605
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 26650360
2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 16568385
2-[[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-methylamino]-N-propylacetamide
CID 9356953
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34710983
N-(2-ethylphenyl)-2-[[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-methylamino]acetamide
CID 9356635
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
CID 98097722
2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3190751
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 132819642
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
CID 7372799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone (CID 8774768) is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone is CN(Cc1ccc2c(c1)OCO2)[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is ZSDIEBRBPOOGMS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-27(15-17-11-12-22-23(13-17)30-16-29-22)24(18-7-3-2-4-8-18)25(28)20-14-26-21-10-6-5-9-19(20)21/h2-14,24,26H,15-16H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone?
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 398.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 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-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 8774768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).