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

C23H22Br2N2O3 — CID 2858492

IUPAC1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol
SMILESCOc1ccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(OC)c1
InChIInChI=1S/C23H22Br2N2O3/c1-29-17-5-6-20(23(11-17)30-2)26-12-16(28)13-27-21-7-3-14(24)9-18(21)19-10-15(25)4-8-22(19)27/h3-11,16,26,28H,12-13H2,1-2H3
InChIKeyZPAZLWLHKYMVKG-UHFFFAOYSA-N
MW534.25 g/mol
LogP5.81
Rot. Bonds7

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

1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol (PubChem CID 2858492) has the molecular formula C23H22Br2N2O3 and a molecular weight of 534.25 g/mol. Its IUPAC name is 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol
PubChem CID2858492
Molecular FormulaC23H22Br2N2O3
Molecular Weight534.25 g/mol
Exact Mass532.00
IUPAC Name1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol
SMILESCOc1ccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(OC)c1
InChIInChI=1S/C23H22Br2N2O3/c1-29-17-5-6-20(23(11-17)30-2)26-12-16(28)13-27-21-7-3-14(24)9-18(21)19-10-15(25)4-8-22(19)27/h3-11,16,26,28H,12-13H2,1-2H3
InChIKeyZPAZLWLHKYMVKG-UHFFFAOYSA-N
XLogP5.81
TPSA55.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.25
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol?
The IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol (CID 2858492) is 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol.
What is the SMILES notation for 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol?
The canonical SMILES for 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol is COc1ccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(OC)c1.
What is the InChIKey of 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol?
The InChIKey is ZPAZLWLHKYMVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2N2O3/c1-29-17-5-6-20(23(11-17)30-2)26-12-16(28)13-27-21-7-3-14(24)9-18(21)19-10-15(25)4-8-22(19)27/h3-11,16,26,28H,12-13H2,1-2H3.
What are the key properties of 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol?
1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol has a molecular weight of 534.25 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol is sourced from PubChem (CID 2858492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).