methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate

C22H26N2O4 — CID 8645460

IUPACmethyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC[C@H](c1cccc(OC)c1OC)c1c[nH]c2ccccc12
InChIInChI=1S/C22H26N2O4/c1-14(22(25)28-4)23-12-18(16-9-7-11-20(26-2)21(16)27-3)17-13-24-19-10-6-5-8-15(17)19/h5-11,13-14,18,23-24H,12H2,1-4H3/t14-,18+/m0/s1
InChIKeyNBYZZKFNQOMVCY-KBXCAEBGSA-N
MW382.46 g/mol
LogP3.47
Rot. Bonds8

About methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate (PubChem CID 8645460) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
PubChem CID8645460
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC[C@H](c1cccc(OC)c1OC)c1c[nH]c2ccccc12
InChIInChI=1S/C22H26N2O4/c1-14(22(25)28-4)23-12-18(16-9-7-11-20(26-2)21(16)27-3)17-13-24-19-10-6-5-8-15(17)19/h5-11,13-14,18,23-24H,12H2,1-4H3/t14-,18+/m0/s1
InChIKeyNBYZZKFNQOMVCY-KBXCAEBGSA-N
XLogP3.47
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate with MolForge

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Related Compounds

(2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine
CID 8645493
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]pentanamide
CID 43003960
2-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983696
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119681775
4-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119267144
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]cyclopentanecarboxamide
CID 51158225
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-1H-indazole-3-carboxamide
CID 60589031
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenoxy)propanamide
CID 55344874
ethyl N-[3-[[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 46445794
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-5-fluoro-2-methoxybenzamide
CID 55512740
(2S)-2-[[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propanamide
CID 8645148

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate (CID 8645460) is methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate is COC(=O)[C@H](C)NC[C@H](c1cccc(OC)c1OC)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate?
The InChIKey is NBYZZKFNQOMVCY-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(22(25)28-4)23-12-18(16-9-7-11-20(26-2)21(16)27-3)17-13-24-19-10-6-5-8-15(17)19/h5-11,13-14,18,23-24H,12H2,1-4H3/t14-,18+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate has a molecular weight of 382.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate is sourced from PubChem (CID 8645460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).