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

C14H20N2O2 — CID 688095

IUPAC(2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyJZQKKSLKJUAGIC-NSHDSACASA-N
MW248.33 g/mol
LogP1.91
Rot. Bonds6

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

(2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 688095) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID688095
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyJZQKKSLKJUAGIC-NSHDSACASA-N
XLogP1.91
TPSA57.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol (CID 688095) is (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)COc1cccc2[nH]ccc12.
What is the InChIKey of (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is JZQKKSLKJUAGIC-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 248.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 688095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).