(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol

C20H22Br2N2O2 — CID 991224

IUPAC(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol
SMILESO[C@@H](CNC[C@@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C20H22Br2N2O2/c21-13-3-5-19-17(8-13)18-9-14(22)4-6-20(18)24(19)12-15(25)10-23-11-16-2-1-7-26-16/h3-6,8-9,15-16,23,25H,1-2,7,10-12H2/t15-,16-/m0/s1
InChIKeyLAQAENADPYABIU-HOTGVXAUSA-N
MW482.22 g/mol
LogP4.45
Rot. Bonds6

About (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol

(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol (PubChem CID 991224) has the molecular formula C20H22Br2N2O2 and a molecular weight of 482.22 g/mol. Its IUPAC name is (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol
PubChem CID991224
Molecular FormulaC20H22Br2N2O2
Molecular Weight482.22 g/mol
Exact Mass480.00
IUPAC Name(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol
SMILESO[C@@H](CNC[C@@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C20H22Br2N2O2/c21-13-3-5-19-17(8-13)18-9-14(22)4-6-20(18)24(19)12-15(25)10-23-11-16-2-1-7-26-16/h3-6,8-9,15-16,23,25H,1-2,7,10-12H2/t15-,16-/m0/s1
InChIKeyLAQAENADPYABIU-HOTGVXAUSA-N
XLogP4.45
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.22
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,6-dichlorocarbazol-9-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 3129553
(2S)-1-carbazol-9-yl-3-[[(2R)-oxolan-2-yl]methylamino]propan-2-ol
CID 782148
1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 2939173
N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3125893
9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 1085881
9-[2-hydroxy-3-(oxolan-2-ylmethylamino)propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3737826
(2S)-1-(5,7-dimethyl-2,3-diphenylindol-1-yl)-3-[[(2R)-oxolan-2-yl]methylamino]propan-2-ol
CID 41141115
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
(2R)-2-(5-bromo-1-methylindazol-3-yl)oxy-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 100816507
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-propan-2-ylanilino)propan-2-ol
CID 51861099
1-(3-methoxyphenoxy)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60633751
1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride
CID 142768813

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol?
The IUPAC name of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol (CID 991224) is (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol is O[C@@H](CNC[C@@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol?
The InChIKey is LAQAENADPYABIU-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H22Br2N2O2/c21-13-3-5-19-17(8-13)18-9-14(22)4-6-20(18)24(19)12-15(25)10-23-11-16-2-1-7-26-16/h3-6,8-9,15-16,23,25H,1-2,7,10-12H2/t15-,16-/m0/s1.
What are the key properties of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol?
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol has a molecular weight of 482.22 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol is sourced from PubChem (CID 991224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).