(2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide

C24H27N3O4 — CID 41436355

IUPAC(2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C24H27N3O4/c1-3-27(14-18-15-30-22-10-6-7-11-23(22)31-18)24(29)21(26-16(2)28)12-17-13-25-20-9-5-4-8-19(17)20/h4-11,13,18,21,25H,3,12,14-15H2,1-2H3,(H,26,28)/t18-,21+/m0/s1
InChIKeyLEJFOCADTVGRIL-GHTZIAJQSA-N
MW421.50 g/mol
LogP2.90
Rot. Bonds7

About (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide

(2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide (PubChem CID 41436355) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide
PubChem CID41436355
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C24H27N3O4/c1-3-27(14-18-15-30-22-10-6-7-11-23(22)31-18)24(29)21(26-16(2)28)12-17-13-25-20-9-5-4-8-19(17)20/h4-11,13,18,21,25H,3,12,14-15H2,1-2H3,(H,26,28)/t18-,21+/m0/s1
InChIKeyLEJFOCADTVGRIL-GHTZIAJQSA-N
XLogP2.90
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide (CID 41436355) is (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide is CCN(C[C@H]1COc2ccccc2O1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide?
The InChIKey is LEJFOCADTVGRIL-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-27(14-18-15-30-22-10-6-7-11-23(22)31-18)24(29)21(26-16(2)28)12-17-13-25-20-9-5-4-8-19(17)20/h4-11,13,18,21,25H,3,12,14-15H2,1-2H3,(H,26,28)/t18-,21+/m0/s1.
What are the key properties of (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide?
(2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide has a molecular weight of 421.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 41436355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).