methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate

C22H26N2O5 — CID 10620877

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-26-19-9-14(10-20(27-2)21(19)28-3)12-23-18(22(25)29-4)11-15-13-24-17-8-6-5-7-16(15)17/h5-10,13,18,23-24H,11-12H2,1-4H3/t18-/m0/s1
InChIKeyAVSVSLZMBMYSFT-SFHVURJKSA-N
MW398.46 g/mol
LogP3.07
Rot. Bonds9

About methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate (PubChem CID 10620877) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
PubChem CID10620877
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-26-19-9-14(10-20(27-2)21(19)28-3)12-23-18(22(25)29-4)11-15-13-24-17-8-6-5-7-16(15)17/h5-10,13,18,23-24H,11-12H2,1-4H3/t18-/m0/s1
InChIKeyAVSVSLZMBMYSFT-SFHVURJKSA-N
XLogP3.07
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 86582533
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate (CID 10620877) is methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate?
The InChIKey is AVSVSLZMBMYSFT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-26-19-9-14(10-20(27-2)21(19)28-3)12-23-18(22(25)29-4)11-15-13-24-17-8-6-5-7-16(15)17/h5-10,13,18,23-24H,11-12H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate has a molecular weight of 398.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 10620877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).