(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol

C25H31N3O4 — CID 95162634

IUPAC(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESCC(C)N(C[C@H](O)COc1cccc2[nH]ccc12)C[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C25H31N3O4/c1-17(2)28(13-18(29)15-31-24-7-3-5-22-20(24)9-11-26-22)14-19(30)16-32-25-8-4-6-23-21(25)10-12-27-23/h3-12,17-19,26-27,29-30H,13-16H2,1-2H3/t18-,19-/m0/s1
InChIKeyBLCDDLOHQZZMHH-OALUTQOASA-N
MW437.54 g/mol
LogP3.54
Rot. Bonds11

About (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol

(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol (PubChem CID 95162634) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
PubChem CID95162634
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESCC(C)N(C[C@H](O)COc1cccc2[nH]ccc12)C[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C25H31N3O4/c1-17(2)28(13-18(29)15-31-24-7-3-5-22-20(24)9-11-26-22)14-19(30)16-32-25-8-4-6-23-21(25)10-12-27-23/h3-12,17-19,26-27,29-30H,13-16H2,1-2H3/t18-,19-/m0/s1
InChIKeyBLCDDLOHQZZMHH-OALUTQOASA-N
XLogP3.54
TPSA93.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(1H-indol-4-yloxy)propan-2-ol
CID 166212862
(2S)-1-(1H-indol-4-yloxy)-3-[morpholin-4-yl(propyl)amino]propan-2-ol
CID 67664959
1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 162664102
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 155171662
4-(3-methylbutoxy)-1H-indole
CID 141124794
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 75432801
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
(2R)-1-(1H-indol-4-yloxy)-3-(2-propan-2-ylimidazol-1-yl)propan-2-ol
CID 97327080
1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 21416658

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol (CID 95162634) is (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol is CC(C)N(C[C@H](O)COc1cccc2[nH]ccc12)C[C@H](O)COc1cccc2[nH]ccc12.
What is the InChIKey of (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol?
The InChIKey is BLCDDLOHQZZMHH-OALUTQOASA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17(2)28(13-18(29)15-31-24-7-3-5-22-20(24)9-11-26-22)14-19(30)16-32-25-8-4-6-23-21(25)10-12-27-23/h3-12,17-19,26-27,29-30H,13-16H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol?
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol has a molecular weight of 437.54 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol is sourced from PubChem (CID 95162634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).