(2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol

C22H27N3O6 — CID 2147945

IUPAC(2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
SMILESO=[N+]([O-])c1ccc(OC[C@@H](O)CN(CCO)C[C@@H](O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C22H27N3O6/c26-12-11-23(13-19(27)15-24-10-9-17-3-1-2-4-22(17)24)14-20(28)16-31-21-7-5-18(6-8-21)25(29)30/h1-10,19-20,26-28H,11-16H2/t19-,20+/m1/s1
InChIKeyQIHZVEDTKOHNHY-UXHICEINSA-N
MW429.47 g/mol
LogP1.64
Rot. Bonds12

About (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol

(2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol (PubChem CID 2147945) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
PubChem CID2147945
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol
SMILESO=[N+]([O-])c1ccc(OC[C@@H](O)CN(CCO)C[C@@H](O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C22H27N3O6/c26-12-11-23(13-19(27)15-24-10-9-17-3-1-2-4-22(17)24)14-20(28)16-31-21-7-5-18(6-8-21)25(29)30/h1-10,19-20,26-28H,11-16H2/t19-,20+/m1/s1
InChIKeyQIHZVEDTKOHNHY-UXHICEINSA-N
XLogP1.64
TPSA121.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol with MolForge

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Related Compounds

1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
(2R)-1-[[(2S)-3-butoxy-2-hydroxypropyl]-(2-hydroxyethyl)amino]-3-indol-1-ylpropan-2-ol
CID 29164290
(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol
CID 51465834
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 129457750
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol
CID 70388464
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
CID 95789244

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol (CID 2147945) is (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol is O=[N+]([O-])c1ccc(OC[C@@H](O)CN(CCO)C[C@@H](O)Cn2ccc3ccccc32)cc1.
What is the InChIKey of (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol?
The InChIKey is QIHZVEDTKOHNHY-UXHICEINSA-N. The full InChI is InChI=1S/C22H27N3O6/c26-12-11-23(13-19(27)15-24-10-9-17-3-1-2-4-22(17)24)14-20(28)16-31-21-7-5-18(6-8-21)25(29)30/h1-10,19-20,26-28H,11-16H2/t19-,20+/m1/s1.
What are the key properties of (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol?
(2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol has a molecular weight of 429.47 g/mol, XLogP of 1.64, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]-3-indol-1-ylpropan-2-ol is sourced from PubChem (CID 2147945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).