(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol

C18H24N2O6 — CID 6443036

IUPAC(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1cccc2[nH]ccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H20N2O2.C4H4O4/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13;5-3(6)1-2-4(7)8/h3-7,10-11,15-17H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRFUFGIXWOUFLMZ-WLHGVMLRSA-N
MW364.40 g/mol
LogP1.62
Rot. Bonds8

About (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol

(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 6443036) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID6443036
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1cccc2[nH]ccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H20N2O2.C4H4O4/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13;5-3(6)1-2-4(7)8/h3-7,10-11,15-17H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRFUFGIXWOUFLMZ-WLHGVMLRSA-N
XLogP1.62
TPSA131.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
2-hydroxybenzoic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 67681123
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
CID 53446663
[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate
CID 154158543
2,2,2-trifluoro-N-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]acetamide
CID 542557
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 15289315
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-(1H-indol-4-yloxy)-3-[(3-methylcyclohexyl)amino]propan-2-ol
CID 22113437
1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
CID 23335526

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol (CID 6443036) is (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1cccc2[nH]ccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is RFUFGIXWOUFLMZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H20N2O2.C4H4O4/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13;5-3(6)1-2-4(7)8/h3-7,10-11,15-17H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol?
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 364.40 g/mol, XLogP of 1.62, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 6443036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).