methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate

C23H26N2O4 — CID 170557356

IUPACmethyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate
SMILESCCC(=O)N[C@@H](Cc1c(Cc2ccc(OC)cc2)[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C23H26N2O4/c1-4-22(26)25-21(23(27)29-3)14-18-17-7-5-6-8-19(17)24-20(18)13-15-9-11-16(28-2)12-10-15/h5-12,21,24H,4,13-14H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyDKWBGPPQUZHRNP-NRFANRHFSA-N
MW394.47 g/mol
LogP3.38
Rot. Bonds8

About methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate

methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate (PubChem CID 170557356) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate
PubChem CID170557356
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate
SMILESCCC(=O)N[C@@H](Cc1c(Cc2ccc(OC)cc2)[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C23H26N2O4/c1-4-22(26)25-21(23(27)29-3)14-18-17-7-5-6-8-19(17)24-20(18)13-15-9-11-16(28-2)12-10-15/h5-12,21,24H,4,13-14H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyDKWBGPPQUZHRNP-NRFANRHFSA-N
XLogP3.38
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate
CID 170557344
ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
CID 134906934
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride
CID 117068877
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
2-(9H-carbazol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 163300249
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid
CID 175508915
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate?
The IUPAC name of methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate (CID 170557356) is methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate is CCC(=O)N[C@@H](Cc1c(Cc2ccc(OC)cc2)[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate?
The InChIKey is DKWBGPPQUZHRNP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-22(26)25-21(23(27)29-3)14-18-17-7-5-6-8-19(17)24-20(18)13-15-9-11-16(28-2)12-10-15/h5-12,21,24H,4,13-14H2,1-3H3,(H,25,26)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate?
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate has a molecular weight of 394.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate is sourced from PubChem (CID 170557356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).