ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate

C22H26N2O4 — CID 69459879

IUPACethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate
SMILESCCOC(=O)c1cccc2c(CCN[C@@H](C)[C@@H](O)c3ccc(O)cc3)c[nH]c12
InChIInChI=1S/C22H26N2O4/c1-3-28-22(27)19-6-4-5-18-16(13-24-20(18)19)11-12-23-14(2)21(26)15-7-9-17(25)10-8-15/h4-10,13-14,21,23-26H,3,11-12H2,1-2H3/t14-,21+/m0/s1
InChIKeyBCLUCVLEVJKMKV-LHSJRXKWSA-N
MW382.46 g/mol
LogP3.30
Rot. Bonds8

About ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate

ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate (PubChem CID 69459879) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate
PubChem CID69459879
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate
SMILESCCOC(=O)c1cccc2c(CCN[C@@H](C)[C@@H](O)c3ccc(O)cc3)c[nH]c12
InChIInChI=1S/C22H26N2O4/c1-3-28-22(27)19-6-4-5-18-16(13-24-20(18)19)11-12-23-14(2)21(26)15-7-9-17(25)10-8-15/h4-10,13-14,21,23-26H,3,11-12H2,1-2H3/t14-,21+/m0/s1
InChIKeyBCLUCVLEVJKMKV-LHSJRXKWSA-N
XLogP3.30
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate with MolForge

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Related Compounds

N,N-diethyl-3-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxamide
CID 69459872
[3-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 69460233
ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 57453229
ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10525427
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10717980
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
CID 19438891
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate
CID 69458434
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate?
The IUPAC name of ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate (CID 69459879) is ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate?
The canonical SMILES for ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate is CCOC(=O)c1cccc2c(CCN[C@@H](C)[C@@H](O)c3ccc(O)cc3)c[nH]c12.
What is the InChIKey of ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate?
The InChIKey is BCLUCVLEVJKMKV-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-28-22(27)19-6-4-5-18-16(13-24-20(18)19)11-12-23-14(2)21(26)15-7-9-17(25)10-8-15/h4-10,13-14,21,23-26H,3,11-12H2,1-2H3/t14-,21+/m0/s1.
What are the key properties of ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate?
ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 69459879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).