6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one

C23H17BrN6OS — CID 86623952

IUPAC6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
SMILESCn1c(=O)c(-c2ccc(Br)cc2)cc2c3cc(-c4nc(CN=[N+]=[N-])cs4)ccc3n(C)c21
InChIInChI=1S/C23H17BrN6OS/c1-29-20-8-5-14(21-27-16(12-32-21)11-26-28-25)9-18(20)19-10-17(23(31)30(2)22(19)29)13-3-6-15(24)7-4-13/h3-10,12H,11H2,1-2H3
InChIKeyOPZUOYKLFLBASW-UHFFFAOYSA-N
MW505.40 g/mol
LogP6.39
Rot. Bonds4

About 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one

6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one (PubChem CID 86623952) has the molecular formula C23H17BrN6OS and a molecular weight of 505.40 g/mol. Its IUPAC name is 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
PubChem CID86623952
Molecular FormulaC23H17BrN6OS
Molecular Weight505.40 g/mol
Exact Mass504.04
IUPAC Name6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
SMILESCn1c(=O)c(-c2ccc(Br)cc2)cc2c3cc(-c4nc(CN=[N+]=[N-])cs4)ccc3n(C)c21
InChIInChI=1S/C23H17BrN6OS/c1-29-20-8-5-14(21-27-16(12-32-21)11-26-28-25)9-18(20)19-10-17(23(31)30(2)22(19)29)13-3-6-15(24)7-4-13/h3-10,12H,11H2,1-2H3
InChIKeyOPZUOYKLFLBASW-UHFFFAOYSA-N
XLogP6.39
TPSA88.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The IUPAC name of 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one (CID 86623952) is 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one.
What is the SMILES notation for 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The canonical SMILES for 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one is Cn1c(=O)c(-c2ccc(Br)cc2)cc2c3cc(-c4nc(CN=[N+]=[N-])cs4)ccc3n(C)c21.
What is the InChIKey of 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The InChIKey is OPZUOYKLFLBASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN6OS/c1-29-20-8-5-14(21-27-16(12-32-21)11-26-28-25)9-18(20)19-10-17(23(31)30(2)22(19)29)13-3-6-15(24)7-4-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one has a molecular weight of 505.40 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(azidomethyl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one is sourced from PubChem (CID 86623952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).