1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

C23H21Br2N3O2 — CID 123265105

IUPAC1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
SMILESOC(CNC1OC1Nc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C23H21Br2N3O2/c24-14-6-8-20-18(10-14)19-11-15(25)7-9-21(19)28(20)13-17(29)12-26-22-23(30-22)27-16-4-2-1-3-5-16/h1-11,17,22-23,26-27,29H,12-13H2
InChIKeyRGVMGDUWIZIACH-UHFFFAOYSA-N
MW531.25 g/mol
LogP5.06
Rot. Bonds7

About 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol (PubChem CID 123265105) has the molecular formula C23H21Br2N3O2 and a molecular weight of 531.25 g/mol. Its IUPAC name is 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
PubChem CID123265105
Molecular FormulaC23H21Br2N3O2
Molecular Weight531.25 g/mol
Exact Mass529.00
IUPAC Name1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
SMILESOC(CNC1OC1Nc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C23H21Br2N3O2/c24-14-6-8-20-18(10-14)19-11-15(25)7-9-21(19)28(20)13-17(29)12-26-22-23(30-22)27-16-4-2-1-3-5-16/h1-11,17,22-23,26-27,29H,12-13H2
InChIKeyRGVMGDUWIZIACH-UHFFFAOYSA-N
XLogP5.06
TPSA61.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.25
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The IUPAC name of 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol (CID 123265105) is 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol.
What is the SMILES notation for 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The canonical SMILES for 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol is OC(CNC1OC1Nc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The InChIKey is RGVMGDUWIZIACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2N3O2/c24-14-6-8-20-18(10-14)19-11-15(25)7-9-21(19)28(20)13-17(29)12-26-22-23(30-22)27-16-4-2-1-3-5-16/h1-11,17,22-23,26-27,29H,12-13H2.
What are the key properties of 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol has a molecular weight of 531.25 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-anilinooxiran-2-yl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol is sourced from PubChem (CID 123265105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).