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

C22H20Br2N2O2 — CID 2836195

IUPAC1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol
SMILESCOc1ccccc1NCC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C22H20Br2N2O2/c1-28-22-5-3-2-4-19(22)25-12-16(27)13-26-20-8-6-14(23)10-17(20)18-11-15(24)7-9-21(18)26/h2-11,16,25,27H,12-13H2,1H3
InChIKeyMXAYNAQCXCOLSG-UHFFFAOYSA-N
MW504.22 g/mol
LogP5.80
Rot. Bonds6

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

1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol (PubChem CID 2836195) has the molecular formula C22H20Br2N2O2 and a molecular weight of 504.22 g/mol. Its IUPAC name is 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol
PubChem CID2836195
Molecular FormulaC22H20Br2N2O2
Molecular Weight504.22 g/mol
Exact Mass501.99
IUPAC Name1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol
SMILESCOc1ccccc1NCC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C22H20Br2N2O2/c1-28-22-5-3-2-4-19(22)25-12-16(27)13-26-20-8-6-14(23)10-17(20)18-11-15(24)7-9-21(18)26/h2-11,16,25,27H,12-13H2,1H3
InChIKeyMXAYNAQCXCOLSG-UHFFFAOYSA-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_OC_alk_E(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol?
The IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol (CID 2836195) is 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol.
What is the SMILES notation for 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol?
The canonical SMILES for 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol is COc1ccccc1NCC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol?
The InChIKey is MXAYNAQCXCOLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O2/c1-28-22-5-3-2-4-19(22)25-12-16(27)13-26-20-8-6-14(23)10-17(20)18-11-15(24)7-9-21(18)26/h2-11,16,25,27H,12-13H2,1H3.
What are the key properties of 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol?
1-(3,6-dibromocarbazol-9-yl)-3-(2-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 1-(3,6-dibromocarbazol-9-yl)-3-(2-methoxyanilino)propan-2-ol is sourced from PubChem (CID 2836195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).