(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol

C27H27ClN2O4 — CID 2128218

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol
SMILESO[C@@H](CNC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27ClN2O4/c28-24-7-3-1-5-20(24)22(23-14-30-25-8-4-2-6-21(23)25)13-29-12-19(31)16-32-15-18-9-10-26-27(11-18)34-17-33-26/h1-11,14,19,22,29-31H,12-13,15-17H2/t19-,22+/m0/s1
InChIKeyYRYBDWLKRUCDRP-SIKLNZKXSA-N
MW478.98 g/mol
LogP4.85
Rot. Bonds10

About (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol (PubChem CID 2128218) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol
PubChem CID2128218
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol
SMILESO[C@@H](CNC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27ClN2O4/c28-24-7-3-1-5-20(24)22(23-14-30-25-8-4-2-6-21(23)25)13-29-12-19(31)16-32-15-18-9-10-26-27(11-18)34-17-33-26/h1-11,14,19,22,29-31H,12-13,15-17H2/t19-,22+/m0/s1
InChIKeyYRYBDWLKRUCDRP-SIKLNZKXSA-N
XLogP4.85
TPSA75.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2116063
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 93122632
(1R)-2-[[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-1-phenylethanol
CID 2115092
[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
(2R)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 6591127
(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 7176743
(3R)-3-(2-chlorophenyl)-3-(1H-indol-3-yl)propan-1-ol
CID 45101575
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
2-amino-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 120984721
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol (CID 2128218) is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol is O[C@@H](CNC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)COCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol?
The InChIKey is YRYBDWLKRUCDRP-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c28-24-7-3-1-5-20(24)22(23-14-30-25-8-4-2-6-21(23)25)13-29-12-19(31)16-32-15-18-9-10-26-27(11-18)34-17-33-26/h1-11,14,19,22,29-31H,12-13,15-17H2/t19-,22+/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol?
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol has a molecular weight of 478.98 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propan-2-ol is sourced from PubChem (CID 2128218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).