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

C22H21Br2N3O2 — CID 122548401

IUPAC1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol
SMILESCOc1cccc(N(C)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1
InChIInChI=1S/C22H21Br2N3O2/c1-26(21-4-3-5-22(25-21)29-2)12-16(28)13-27-19-8-6-14(23)10-17(19)18-11-15(24)7-9-20(18)27/h3-11,16,28H,12-13H2,1-2H3
InChIKeyUPJMGCWHIDBZNB-UHFFFAOYSA-N
MW519.24 g/mol
LogP5.22
Rot. Bonds6

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

1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol (PubChem CID 122548401) has the molecular formula C22H21Br2N3O2 and a molecular weight of 519.24 g/mol. Its IUPAC name is 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol
PubChem CID122548401
Molecular FormulaC22H21Br2N3O2
Molecular Weight519.24 g/mol
Exact Mass517.00
IUPAC Name1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol
SMILESCOc1cccc(N(C)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1
InChIInChI=1S/C22H21Br2N3O2/c1-26(21-4-3-5-22(25-21)29-2)12-16(28)13-27-19-8-6-14(23)10-17(19)18-11-15(24)7-9-20(18)27/h3-11,16,28H,12-13H2,1-2H3
InChIKeyUPJMGCWHIDBZNB-UHFFFAOYSA-N
XLogP5.22
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.24
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol?
The IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol (CID 122548401) is 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol.
What is the SMILES notation for 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol?
The canonical SMILES for 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol is COc1cccc(N(C)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1.
What is the InChIKey of 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol?
The InChIKey is UPJMGCWHIDBZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2N3O2/c1-26(21-4-3-5-22(25-21)29-2)12-16(28)13-27-19-8-6-14(23)10-17(19)18-11-15(24)7-9-20(18)27/h3-11,16,28H,12-13H2,1-2H3.
What are the key properties of 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol?
1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol has a molecular weight of 519.24 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)-methylamino]propan-2-ol is sourced from PubChem (CID 122548401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).