ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate

C22H26N2O4 — CID 1091088

IUPACethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CNc3ccccc3)cc12
InChIInChI=1S/C22H26N2O4/c1-4-27-22(26)21-15(2)24(3)20-11-10-18(12-19(20)21)28-14-17(25)13-23-16-8-6-5-7-9-16/h5-12,17,23,25H,4,13-14H2,1-3H3/t17-/m0/s1
InChIKeyUOSNUIQVFINEND-KRWDZBQOSA-N
MW382.46 g/mol
LogP3.52
Rot. Bonds8

About ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate

ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 1091088) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID1091088
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CNc3ccccc3)cc12
InChIInChI=1S/C22H26N2O4/c1-4-27-22(26)21-15(2)24(3)20-11-10-18(12-19(20)21)28-14-17(25)13-23-16-8-6-5-7-9-16/h5-12,17,23,25H,4,13-14H2,1-3H3/t17-/m0/s1
InChIKeyUOSNUIQVFINEND-KRWDZBQOSA-N
XLogP3.52
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate (CID 1091088) is ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CNc3ccccc3)cc12.
What is the InChIKey of ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is UOSNUIQVFINEND-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-27-22(26)21-15(2)24(3)20-11-10-18(12-19(20)21)28-14-17(25)13-23-16-8-6-5-7-9-16/h5-12,17,23,25H,4,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 1091088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).