[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate

C21H30N2O3 — CID 154158543

IUPAC[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate
SMILESCC(C)NCC(COc1cccc2[nH]ccc12)OC(=O)C1CCCCC1
InChIInChI=1S/C21H30N2O3/c1-15(2)23-13-17(26-21(24)16-7-4-3-5-8-16)14-25-20-10-6-9-19-18(20)11-12-22-19/h6,9-12,15-17,22-23H,3-5,7-8,13-14H2,1-2H3
InChIKeySGWQXISZWUQRLK-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.04
Rot. Bonds8

About [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate

[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate (PubChem CID 154158543) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate
PubChem CID154158543
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate
SMILESCC(C)NCC(COc1cccc2[nH]ccc12)OC(=O)C1CCCCC1
InChIInChI=1S/C21H30N2O3/c1-15(2)23-13-17(26-21(24)16-7-4-3-5-8-16)14-25-20-10-6-9-19-18(20)11-12-22-19/h6,9-12,15-17,22-23H,3-5,7-8,13-14H2,1-2H3
InChIKeySGWQXISZWUQRLK-UHFFFAOYSA-N
XLogP4.04
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 15289315
bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate
CID 67742525
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
2-hydroxybenzoic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 67681123
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
1-(1H-indol-4-yloxy)-3-[(3-methylcyclohexyl)amino]propan-2-ol
CID 22113437
2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
CID 57202347
bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
CID 57287339
2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
CID 57315317

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate (CID 154158543) is [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate is CC(C)NCC(COc1cccc2[nH]ccc12)OC(=O)C1CCCCC1.
What is the InChIKey of [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate?
The InChIKey is SGWQXISZWUQRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(2)23-13-17(26-21(24)16-7-4-3-5-8-16)14-25-20-10-6-9-19-18(20)11-12-22-19/h6,9-12,15-17,22-23H,3-5,7-8,13-14H2,1-2H3.
What are the key properties of [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate?
[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 154158543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).