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

C21H23N3O4 — CID 7079559

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C21H23N3O4/c1-27-16-9-7-14(8-10-16)12-23-21(26)24-19(20(25)28-2)11-15-13-22-18-6-4-3-5-17(15)18/h3-10,13,19,22H,11-12H2,1-2H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyDSDAYIXXIAMTKR-IBGZPJMESA-N
MW381.43 g/mol
LogP2.76
Rot. Bonds7

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

methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate (PubChem CID 7079559) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate
PubChem CID7079559
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C21H23N3O4/c1-27-16-9-7-14(8-10-16)12-23-21(26)24-19(20(25)28-2)11-15-13-22-18-6-4-3-5-17(15)18/h3-10,13,19,22H,11-12H2,1-2H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyDSDAYIXXIAMTKR-IBGZPJMESA-N
XLogP2.76
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate (CID 7079559) is methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate?
The InChIKey is DSDAYIXXIAMTKR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-16-9-7-14(8-10-16)12-23-21(26)24-19(20(25)28-2)11-15-13-22-18-6-4-3-5-17(15)18/h3-10,13,19,22H,11-12H2,1-2H3,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate has a molecular weight of 381.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 7079559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).