(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C23H24N2O5 — CID 7573504

IUPAC(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C23H24N2O5/c1-14(26)16-8-9-22(29-3)18(10-16)13-30-23(28)21(25-15(2)27)11-17-12-24-20-7-5-4-6-19(17)20/h4-10,12,21,24H,11,13H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyIXBJZZJUXRKGQP-NRFANRHFSA-N
MW408.45 g/mol
LogP3.17
Rot. Bonds8

About (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 7573504) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID7573504
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C23H24N2O5/c1-14(26)16-8-9-22(29-3)18(10-16)13-30-23(28)21(25-15(2)27)11-17-12-24-20-7-5-4-6-19(17)20/h4-10,12,21,24H,11,13H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyIXBJZZJUXRKGQP-NRFANRHFSA-N
XLogP3.17
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325783
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325826
1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325923
methyl (2R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7613365
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 7573504) is (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is COc1ccc(C(C)=O)cc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is IXBJZZJUXRKGQP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(26)16-8-9-22(29-3)18(10-16)13-30-23(28)21(25-15(2)27)11-17-12-24-20-7-5-4-6-19(17)20/h4-10,12,21,24H,11,13H2,1-3H3,(H,25,27)/t21-/m0/s1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 408.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7573504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).