(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol

C22H20Br2N2O2 — CID 981469

IUPAC(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol
SMILESCOc1ccc(NC[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H20Br2N2O2/c1-28-18-6-4-16(5-7-18)25-12-17(27)13-26-21-8-2-14(23)10-19(21)20-11-15(24)3-9-22(20)26/h2-11,17,25,27H,12-13H2,1H3/t17-/m0/s1
InChIKeyJSUUSXDEPORDON-KRWDZBQOSA-N
MW504.22 g/mol
LogP5.80
Rot. Bonds6

About (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol

(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol (PubChem CID 981469) has the molecular formula C22H20Br2N2O2 and a molecular weight of 504.22 g/mol. Its IUPAC name is (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol
PubChem CID981469
Molecular FormulaC22H20Br2N2O2
Molecular Weight504.22 g/mol
Exact Mass501.99
IUPAC Name(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol
SMILESCOc1ccc(NC[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H20Br2N2O2/c1-28-18-6-4-16(5-7-18)25-12-17(27)13-26-21-8-2-14(23)10-19(21)20-11-15(24)3-9-22(20)26/h2-11,17,25,27H,12-13H2,1H3/t17-/m0/s1
InChIKeyJSUUSXDEPORDON-KRWDZBQOSA-N
XLogP5.80
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.22
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-propan-2-ylanilino)propan-2-ol
CID 51861099
1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)amino]propan-2-ol
CID 71254089
1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
CID 2896322
N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline
CID 91116866
1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 46851045
1-anilino-4-(3,6-dibromocarbazol-9-yl)butan-2-ol
CID 46851211
1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol
CID 134155682
N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline;ethane
CID 144579386
N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane
CID 158522948
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-phenoxypropan-2-ol
CID 52916664
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol?
The IUPAC name of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol (CID 981469) is (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol?
The canonical SMILES for (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol is COc1ccc(NC[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol?
The InChIKey is JSUUSXDEPORDON-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20Br2N2O2/c1-28-18-6-4-16(5-7-18)25-12-17(27)13-26-21-8-2-14(23)10-19(21)20-11-15(24)3-9-22(20)26/h2-11,17,25,27H,12-13H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol?
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol has a molecular weight of 504.22 g/mol, XLogP of 5.80, 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-(4-methoxyanilino)propan-2-ol is sourced from PubChem (CID 981469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).