4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid

C17H24N2O4S — CID 23335494

IUPAC4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid
SMILESCCC(C)(NCC(O)COc1cccc2[nH]c(C(=O)O)cc12)SC
InChIInChI=1S/C17H24N2O4S/c1-4-17(2,24-3)18-9-11(20)10-23-15-7-5-6-13-12(15)8-14(19-13)16(21)22/h5-8,11,18-20H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyZWPAMWHAMSOWBB-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.68
Rot. Bonds9

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

4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid (PubChem CID 23335494) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid
PubChem CID23335494
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid
SMILESCCC(C)(NCC(O)COc1cccc2[nH]c(C(=O)O)cc12)SC
InChIInChI=1S/C17H24N2O4S/c1-4-17(2,24-3)18-9-11(20)10-23-15-7-5-6-13-12(15)8-14(19-13)16(21)22/h5-8,11,18-20H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyZWPAMWHAMSOWBB-UHFFFAOYSA-N
XLogP2.68
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
CID 23335562
[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
4-propan-2-yloxy-1H-indole-2-carboxylic acid
CID 66841602
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indole-2-carboxylic acid
CID 21327275
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
CID 22729075
4-phenoxy-1H-indole-2-carboxylic acid
CID 59600239
1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 3059641
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
1-naphthalen-1-yloxy-3-(2,3,3-trimethylbutan-2-ylamino)propan-2-ol
CID 3076139
benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol
CID 3077197
tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid (CID 23335494) is 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid is CCC(C)(NCC(O)COc1cccc2[nH]c(C(=O)O)cc12)SC.
What is the InChIKey of 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid?
The InChIKey is ZWPAMWHAMSOWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-4-17(2,24-3)18-9-11(20)10-23-15-7-5-6-13-12(15)8-14(19-13)16(21)22/h5-8,11,18-20H,4,9-10H2,1-3H3,(H,21,22).
What are the key properties of 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid?
4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 23335494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).