methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate

C21H24N2O3 — CID 10020901

IUPACmethyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)c1[nH]c2ccccc2c1CCNCc1ccccc1
InChIInChI=1S/C21H24N2O3/c1-26-21(25)18(14-24)20-17(16-9-5-6-10-19(16)23-20)11-12-22-13-15-7-3-2-4-8-15/h2-10,18,22-24H,11-14H2,1H3
InChIKeyPOUSDFOEOMHGDB-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.75
Rot. Bonds8

About methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate

methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate (PubChem CID 10020901) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate
PubChem CID10020901
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)c1[nH]c2ccccc2c1CCNCc1ccccc1
InChIInChI=1S/C21H24N2O3/c1-26-21(25)18(14-24)20-17(16-9-5-6-10-19(16)23-20)11-12-22-13-15-7-3-2-4-8-15/h2-10,18,22-24H,11-14H2,1H3
InChIKeyPOUSDFOEOMHGDB-UHFFFAOYSA-N
XLogP2.75
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-3-[4-[[2-(2-propan-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]propanamide
CID 143411704
methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate
CID 10478421
methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
CID 134521573
methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate
CID 57046316
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 123838502
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate
CID 67438895
ethyl 2-(benzylamino)-2-(2-propan-2-yl-1H-indol-3-yl)acetate
CID 134864756
2-(2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 2049800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate (CID 10020901) is methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate is COC(=O)C(CO)c1[nH]c2ccccc2c1CCNCc1ccccc1.
What is the InChIKey of methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate?
The InChIKey is POUSDFOEOMHGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-21(25)18(14-24)20-17(16-9-5-6-10-19(16)23-20)11-12-22-13-15-7-3-2-4-8-15/h2-10,18,22-24H,11-14H2,1H3.
What are the key properties of methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate?
methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate has a molecular weight of 352.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 10020901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).