2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol

C22H27FN2O3 — CID 121480033

IUPAC2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1cc2cc(N)c(F)cc2n1C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H27FN2O3/c1-22(2,14-26)21-9-16-8-19(24)18(23)10-20(16)25(21)11-17(27)13-28-12-15-6-4-3-5-7-15/h3-10,17,26-27H,11-14,24H2,1-2H3/t17-/m1/s1
InChIKeyJZYPTSBZPBWIEI-QGZVFWFLSA-N
MW386.47 g/mol
LogP3.21
Rot. Bonds8

About 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol

2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol (PubChem CID 121480033) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol
PubChem CID121480033
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1cc2cc(N)c(F)cc2n1C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H27FN2O3/c1-22(2,14-26)21-9-16-8-19(24)18(23)10-20(16)25(21)11-17(27)13-28-12-15-6-4-3-5-7-15/h3-10,17,26-27H,11-14,24H2,1-2H3/t17-/m1/s1
InChIKeyJZYPTSBZPBWIEI-QGZVFWFLSA-N
XLogP3.21
TPSA80.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[5-amino-1-[(2R)-3-butoxy-2-hydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropan-1-ol
CID 121481367
(2R)-1-[5-amino-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-1-yl]-3-phenylmethoxypropan-2-ol;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone
CID 123498248
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-amine
CID 156805361
chloromethane;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone
CID 123156107
1-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
CID 139455133
N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140767064
1-(2-amino-2-methylbutoxy)-3-phenylmethoxypropan-2-ol
CID 106940105
1-[1-(3,4-difluorophenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 110877396
CID 172760983
CID 172760983
1-phenylmethoxy-3-(2,2,3,3-tetramethylazetidin-1-yl)propan-2-ol
CID 111858535
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol (CID 121480033) is 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol is CC(C)(CO)c1cc2cc(N)c(F)cc2n1C[C@@H](O)COCc1ccccc1.
What is the InChIKey of 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol?
The InChIKey is JZYPTSBZPBWIEI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-22(2,14-26)21-9-16-8-19(24)18(23)10-20(16)25(21)11-17(27)13-28-12-15-6-4-3-5-7-15/h3-10,17,26-27H,11-14,24H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol?
2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol has a molecular weight of 386.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 121480033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).