(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol

C23H30N2O4 — CID 51465834

IUPAC(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol
SMILESOCCN(C[C@H](O)COCc1ccccc1)C[C@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C23H30N2O4/c26-13-12-24(15-22(28)18-29-17-19-6-2-1-3-7-19)14-21(27)16-25-11-10-20-8-4-5-9-23(20)25/h1-11,21-22,26-28H,12-18H2/t21-,22-/m0/s1
InChIKeyRODUSPUSKAHDBZ-VXKWHMMOSA-N
MW398.50 g/mol
LogP1.87
Rot. Bonds12

About (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol

(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol (PubChem CID 51465834) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol
PubChem CID51465834
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol
SMILESOCCN(C[C@H](O)COCc1ccccc1)C[C@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C23H30N2O4/c26-13-12-24(15-22(28)18-29-17-19-6-2-1-3-7-19)14-21(27)16-25-11-10-20-8-4-5-9-23(20)25/h1-11,21-22,26-28H,12-18H2/t21-,22-/m0/s1
InChIKeyRODUSPUSKAHDBZ-VXKWHMMOSA-N
XLogP1.87
TPSA78.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol with MolForge

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Related Compounds

Indole, 14
CID 44473055
1''-[4-(1-benzyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 9889994
1'-[4-(1-pyridin-4-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 9980526
1''-[4-(1-methyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10362072
2-[2-(1H-indol-3-yl)ethylamino]-1-phenylethanol
CID 4035295
1-(1-methyl-1H-indol-3-yl)-2-(1-piperidinyl)ethanol
CID 315014
1-ethyl-3-(4-isobutyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-indole
CID 3545527
(1-Benzyl-1h-indol-3-yl)methanol
CID 402633
[1-(4-methylbenzyl)-1H-indol-3-yl]methanol
CID 900428
2-(1H-indol-1-yl)-1-phenylethanol
CID 11842267
8-Methyl-2-(1-methylindol-3-yl)-1-oxa-3,8-diazaspiro[4.5]dec-2-ene
CID 15176150
(1S,2R)-1-(1H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45267665

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol (CID 51465834) is (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol is OCCN(C[C@H](O)COCc1ccccc1)C[C@H](O)Cn1ccc2ccccc21.
What is the InChIKey of (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol?
The InChIKey is RODUSPUSKAHDBZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-13-12-24(15-22(28)18-29-17-19-6-2-1-3-7-19)14-21(27)16-25-11-10-20-8-4-5-9-23(20)25/h1-11,21-22,26-28H,12-18H2/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol?
(2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol has a molecular weight of 398.50 g/mol, XLogP of 1.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-hydroxyethyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]-3-indol-1-ylpropan-2-ol is sourced from PubChem (CID 51465834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).