(2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol

C20H32N2O4 — CID 29164290

IUPAC(2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol
SMILESCCCCOC[C@@H](O)CN(CCO)C[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C20H32N2O4/c1-2-3-12-26-16-19(25)14-21(10-11-23)13-18(24)15-22-9-8-17-6-4-5-7-20(17)22/h4-9,18-19,23-25H,2-3,10-16H2,1H3/t18-,19+/m1/s1
InChIKeySZGZECNJOSGQQZ-MOPGFXCFSA-N
MW364.49 g/mol
LogP1.47
Rot. Bonds13

About (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol

(2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol (PubChem CID 29164290) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol
PubChem CID29164290
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name(2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol
SMILESCCCCOC[C@@H](O)CN(CCO)C[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C20H32N2O4/c1-2-3-12-26-16-19(25)14-21(10-11-23)13-18(24)15-22-9-8-17-6-4-5-7-20(17)22/h4-9,18-19,23-25H,2-3,10-16H2,1H3/t18-,19+/m1/s1
InChIKeySZGZECNJOSGQQZ-MOPGFXCFSA-N
XLogP1.47
TPSA78.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol
CID 51465834
(2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
CID 2147945
1-butoxy-3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propan-2-ol
CID 107483861
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
(2S)-1-butoxy-3-carbazol-9-ylpropan-2-ol
CID 2053269
(2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol
CID 131853579
2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium
CID 4250136
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
(2S)-1-[2-hydroxyethyl(propyl)amino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 95232031
1-[2-hydroxyethyl(methyl)amino]-3-tetradecoxypropan-2-ol
CID 19694651
1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
CID 162141562
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol (CID 29164290) is (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol is CCCCOC[C@@H](O)CN(CCO)C[C@@H](O)Cn1ccc2ccccc21.
What is the InChIKey of (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol?
The InChIKey is SZGZECNJOSGQQZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-2-3-12-26-16-19(25)14-21(10-11-23)13-18(24)15-22-9-8-17-6-4-5-7-20(17)22/h4-9,18-19,23-25H,2-3,10-16H2,1H3/t18-,19+/m1/s1.
What are the key properties of (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol?
(2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol has a molecular weight of 364.49 g/mol, XLogP of 1.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol is sourced from PubChem (CID 29164290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).