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

C22H18Br2N2O2 — CID 46853448

IUPAC1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one
SMILESCOc1cccc(NCC(=O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C22H18Br2N2O2/c1-28-18-4-2-3-16(11-18)25-12-17(27)13-26-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)26/h2-11,25H,12-13H2,1H3
InChIKeyOTNVUUJXMOOKOR-UHFFFAOYSA-N
MW502.21 g/mol
LogP6.01
Rot. Bonds6

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

1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one (PubChem CID 46853448) has the molecular formula C22H18Br2N2O2 and a molecular weight of 502.21 g/mol. Its IUPAC name is 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one.

Molecular Properties

Compound Name1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one
PubChem CID46853448
Molecular FormulaC22H18Br2N2O2
Molecular Weight502.21 g/mol
Exact Mass499.97
IUPAC Name1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one
SMILESCOc1cccc(NCC(=O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C22H18Br2N2O2/c1-28-18-4-2-3-16(11-18)25-12-17(27)13-26-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)26/h2-11,25H,12-13H2,1H3
InChIKeyOTNVUUJXMOOKOR-UHFFFAOYSA-N
XLogP6.01
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.21
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one?
The IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one (CID 46853448) is 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one.
What is the SMILES notation for 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one?
The canonical SMILES for 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one is COc1cccc(NCC(=O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
What is the InChIKey of 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one?
The InChIKey is OTNVUUJXMOOKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O2/c1-28-18-4-2-3-16(11-18)25-12-17(27)13-26-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)26/h2-11,25H,12-13H2,1H3.
What are the key properties of 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one?
1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one has a molecular weight of 502.21 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-one is sourced from PubChem (CID 46853448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).