[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C23H23N3O6 — CID 2516092

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O6/c1-14(27)26-19(9-16-11-24-18-5-3-2-4-17(16)18)23(29)30-12-22(28)25-10-15-6-7-20-21(8-15)32-13-31-20/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyFSCUIFYGXQKZEN-IBGZPJMESA-N
MW437.45 g/mol
LogP1.80
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 2516092) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID2516092
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O6/c1-14(27)26-19(9-16-11-24-18-5-3-2-4-17(16)18)23(29)30-12-22(28)25-10-15-6-7-20-21(8-15)32-13-31-20/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyFSCUIFYGXQKZEN-IBGZPJMESA-N
XLogP1.80
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 110635
2-(1,3-Benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4687521
Nortadalafil
CID 9820973
Tadalafil, (6R,12aS)-
CID 9821704
N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 787253
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2464912
N-(4-methoxybenzoyl)tryptophan
CID 2787197
N-Butyl nortadalafil
CID 11059087
(125I)Gti
CID 73755035
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 3-(1H-indol-3-yl)-propyl ester
CID 44365271
3-[4-(4-Benzo[1,3]dioxol-5-yl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-5-methoxy-1H-indole
CID 44396410
N-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-1H-indole-2-carboxamide
CID 2809943

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 2516092) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is FSCUIFYGXQKZEN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N3O6/c1-14(27)26-19(9-16-11-24-18-5-3-2-4-17(16)18)23(29)30-12-22(28)25-10-15-6-7-20-21(8-15)32-13-31-20/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,28)(H,26,27)/t19-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 437.45 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2516092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).