ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate

C19H28N2O4S — CID 23335562

IUPACethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(OCC(O)CNC(C)(CC)SC)cccc2[nH]1
InChIInChI=1S/C19H28N2O4S/c1-5-19(3,26-4)20-11-13(22)12-25-17-9-7-8-15-14(17)10-16(21-15)18(23)24-6-2/h7-10,13,20-22H,5-6,11-12H2,1-4H3
InChIKeyOTXQDIWKYITUIC-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.16
Rot. Bonds10

About ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate

ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate (PubChem CID 23335562) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
PubChem CID23335562
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Nameethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(OCC(O)CNC(C)(CC)SC)cccc2[nH]1
InChIInChI=1S/C19H28N2O4S/c1-5-19(3,26-4)20-11-13(22)12-25-17-9-7-8-15-14(17)10-16(21-15)18(23)24-6-2/h7-10,13,20-22H,5-6,11-12H2,1-4H3
InChIKeyOTXQDIWKYITUIC-UHFFFAOYSA-N
XLogP3.16
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid
CID 23335494
[4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate
CID 23335551
1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
CID 23335526
ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate
CID 54125504
ethyl 4-(cyclobutylmethoxy)-1H-indole-2-carboxylate
CID 66841782
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884
1-amino-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 163771819
methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
CID 13040919
(2S)-1-(furan-2-ylmethylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 1490629
1-chloroethyl 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropanoate
CID 70405843
methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate
CID 138014570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate (CID 23335562) is ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(OCC(O)CNC(C)(CC)SC)cccc2[nH]1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate?
The InChIKey is OTXQDIWKYITUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-5-19(3,26-4)20-11-13(22)12-25-17-9-7-8-15-14(17)10-16(21-15)18(23)24-6-2/h7-10,13,20-22H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate?
ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate has a molecular weight of 380.51 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 23335562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).