ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

C29H32N2O4 — CID 1180098

IUPACethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNCc3ccccc3)cc12
InChIInChI=1S/C29H32N2O4/c1-4-34-29(33)28-21(3)31(23-12-10-20(2)11-13-23)27-15-14-25(16-26(27)28)35-19-24(32)18-30-17-22-8-6-5-7-9-22/h5-16,24,30,32H,4,17-19H2,1-3H3/t24-/m1/s1
InChIKeyWFYNEFXAACEXDS-XMMPIXPASA-N
MW472.59 g/mol
LogP4.95
Rot. Bonds10

About ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 1180098) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
PubChem CID1180098
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nameethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNCc3ccccc3)cc12
InChIInChI=1S/C29H32N2O4/c1-4-34-29(33)28-21(3)31(23-12-10-20(2)11-13-23)27-15-14-25(16-26(27)28)35-19-24(32)18-30-17-22-8-6-5-7-9-22/h5-16,24,30,32H,4,17-19H2,1-3H3/t24-/m1/s1
InChIKeyWFYNEFXAACEXDS-XMMPIXPASA-N
XLogP4.95
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
CID 1235049
ethyl 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 51396686
ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 5083162
ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 41141099
[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium
CID 4135752
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180111
ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 98183256
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180103
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 124767416
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (CID 1180098) is ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNCc3ccccc3)cc12.
What is the InChIKey of ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The InChIKey is WFYNEFXAACEXDS-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32N2O4/c1-4-34-29(33)28-21(3)31(23-12-10-20(2)11-13-23)27-15-14-25(16-26(27)28)35-19-24(32)18-30-17-22-8-6-5-7-9-22/h5-16,24,30,32H,4,17-19H2,1-3H3/t24-/m1/s1.
What are the key properties of ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 1180098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).