ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate

C29H32N2O4 — CID 1235049

IUPACethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CNCc3ccccc3)cc12
InChIInChI=1S/C29H32N2O4/c1-3-34-29(33)28-21(2)31(19-23-12-8-5-9-13-23)27-15-14-25(16-26(27)28)35-20-24(32)18-30-17-22-10-6-4-7-11-22/h4-16,24,30,32H,3,17-20H2,1-2H3/t24-/m0/s1
InChIKeyJYDFCPKCKYZYRH-DEOSSOPVSA-N
MW472.59 g/mol
LogP4.70
Rot. Bonds11

About ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate

ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate (PubChem CID 1235049) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
PubChem CID1235049
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nameethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CNCc3ccccc3)cc12
InChIInChI=1S/C29H32N2O4/c1-3-34-29(33)28-21(2)31(19-23-12-8-5-9-13-23)27-15-14-25(16-26(27)28)35-20-24(32)18-30-17-22-10-6-4-7-11-22/h4-16,24,30,32H,3,17-20H2,1-2H3/t24-/m0/s1
InChIKeyJYDFCPKCKYZYRH-DEOSSOPVSA-N
XLogP4.70
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate
CID 2920482
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
CID 1224160
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
1-[1-ethyl-5-[(2S)-3-(furan-2-ylmethylamino)-2-hydroxypropoxy]-2-methylindol-3-yl]ethanone
CID 42589657
ethyl 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311
1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
CID 22311809
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
ethyl 5-[(2R)-2-hydroxy-3-[[(1S,2R)-2-methylcyclohexyl]amino]propoxy]-1,2-dimethylindole-3-carboxylate
CID 124767364

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate (CID 1235049) is ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CNCc3ccccc3)cc12.
What is the InChIKey of ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate?
The InChIKey is JYDFCPKCKYZYRH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-3-34-29(33)28-21(2)31(19-23-12-8-5-9-13-23)27-15-14-25(16-26(27)28)35-20-24(32)18-30-17-22-10-6-4-7-11-22/h4-16,24,30,32H,3,17-20H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate?
ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate is sourced from PubChem (CID 1235049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).