1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride

C27H33Br2ClN2O — CID 142768813

IUPAC1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride
SMILESCC12CC3CC(C)(C1)CC(NCC(O)Cn1c4ccc(Br)cc4c4cc(Br)ccc41)(C3)C2.Cl
InChIInChI=1S/C27H32Br2N2O.ClH/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)30-12-20(32)13-31-23-5-3-18(28)7-21(23)22-8-19(29)4-6-24(22)31;/h3-8,17,20,30,32H,9-16H2,1-2H3;1H
InChIKeyQLKOVMNHQXBIRQ-UHFFFAOYSA-N
MW596.84 g/mol
LogP7.44
Rot. Bonds5

About 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride

1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride (PubChem CID 142768813) has the molecular formula C27H33Br2ClN2O and a molecular weight of 596.84 g/mol. Its IUPAC name is 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride
PubChem CID142768813
Molecular FormulaC27H33Br2ClN2O
Molecular Weight596.84 g/mol
Exact Mass594.06
IUPAC Name1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride
SMILESCC12CC3CC(C)(C1)CC(NCC(O)Cn1c4ccc(Br)cc4c4cc(Br)ccc41)(C3)C2.Cl
InChIInChI=1S/C27H32Br2N2O.ClH/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)30-12-20(32)13-31-23-5-3-18(28)7-21(23)22-8-19(29)4-6-24(22)31;/h3-8,17,20,30,32H,9-16H2,1-2H3;1H
InChIKeyQLKOVMNHQXBIRQ-UHFFFAOYSA-N
XLogP7.44
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride (CID 142768813) is 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride is CC12CC3CC(C)(C1)CC(NCC(O)Cn1c4ccc(Br)cc4c4cc(Br)ccc41)(C3)C2.Cl.
What is the InChIKey of 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride?
The InChIKey is QLKOVMNHQXBIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Br2N2O.ClH/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)30-12-20(32)13-31-23-5-3-18(28)7-21(23)22-8-19(29)4-6-24(22)31;/h3-8,17,20,30,32H,9-16H2,1-2H3;1H.
What are the key properties of 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride?
1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride has a molecular weight of 596.84 g/mol, XLogP of 7.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromocarbazol-9-yl)-3-[(3,5-dimethyl-1-adamantyl)amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 142768813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).