1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol

C18H28N2O2S — CID 23335526

IUPAC1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
SMILESCCC(C)(NCC(O)COc1cccc2[nH]ccc12)SC(C)C
InChIInChI=1S/C18H28N2O2S/c1-5-18(4,23-13(2)3)20-11-14(21)12-22-17-8-6-7-16-15(17)9-10-19-16/h6-10,13-14,19-21H,5,11-12H2,1-4H3
InChIKeyULCUHLMMOAKUOT-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.77
Rot. Bonds9

About 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol

1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol (PubChem CID 23335526) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
PubChem CID23335526
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
SMILESCCC(C)(NCC(O)COc1cccc2[nH]ccc12)SC(C)C
InChIInChI=1S/C18H28N2O2S/c1-5-18(4,23-13(2)3)20-11-14(21)12-22-17-8-6-7-16-15(17)9-10-19-16/h6-10,13-14,19-21H,5,11-12H2,1-4H3
InChIKeyULCUHLMMOAKUOT-UHFFFAOYSA-N
XLogP3.77
TPSA57.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
2,2,2-trifluoro-N-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]acetamide
CID 542557
(2R)-1-(tert-butylamino)-3-[2-[(R)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol
CID 3077196
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid
CID 23335494
ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
CID 23335562
benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol
CID 3077197
2-hydroxybenzoic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 67681123
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 75432801
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-(1H-indol-4-yl)propan-1-one
CID 3066297

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol (CID 23335526) is 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol is CCC(C)(NCC(O)COc1cccc2[nH]ccc12)SC(C)C.
What is the InChIKey of 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol?
The InChIKey is ULCUHLMMOAKUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-5-18(4,23-13(2)3)20-11-14(21)12-22-17-8-6-7-16-15(17)9-10-19-16/h6-10,13-14,19-21H,5,11-12H2,1-4H3.
What are the key properties of 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol?
1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol has a molecular weight of 336.50 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol is sourced from PubChem (CID 23335526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).