ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate

C29H28Br2N2O4 — CID 22025392

IUPACditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
SMILESCc1c2c(cc3c4cc(Br)ccc4n(C(=O)OC(C)(C)C)c13)c1cc(Br)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C29H28Br2N2O4/c1-15-24-20(18-12-16(30)8-10-22(18)32(24)26(34)36-28(2,3)4)14-21-19-13-17(31)9-11-23(19)33(25(15)21)27(35)37-29(5,6)7/h8-14H,1-7H3
InChIKeyFXUXVNKLNAIQCN-UHFFFAOYSA-N
MW628.36 g/mol
LogP9.30
Rot. Bonds

About ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate

ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate (PubChem CID 22025392) has the molecular formula C29H28Br2N2O4 and a molecular weight of 628.36 g/mol. Its IUPAC name is ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
PubChem CID22025392
Molecular FormulaC29H28Br2N2O4
Molecular Weight628.36 g/mol
Exact Mass626.04
IUPAC Nameditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
SMILESCc1c2c(cc3c4cc(Br)ccc4n(C(=O)OC(C)(C)C)c13)c1cc(Br)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C29H28Br2N2O4/c1-15-24-20(18-12-16(30)8-10-22(18)32(24)26(34)36-28(2,3)4)14-21-19-13-17(31)9-11-23(19)33(25(15)21)27(35)37-29(5,6)7/h8-14H,1-7H3
InChIKeyFXUXVNKLNAIQCN-UHFFFAOYSA-N
XLogP9.30
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.36
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate?
The IUPAC name of ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate (CID 22025392) is ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate.
What is the SMILES notation for ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate?
The canonical SMILES for ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate is Cc1c2c(cc3c4cc(Br)ccc4n(C(=O)OC(C)(C)C)c13)c1cc(Br)ccc1n2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate?
The InChIKey is FXUXVNKLNAIQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Br2N2O4/c1-15-24-20(18-12-16(30)8-10-22(18)32(24)26(34)36-28(2,3)4)14-21-19-13-17(31)9-11-23(19)33(25(15)21)27(35)37-29(5,6)7/h8-14H,1-7H3.
What are the key properties of ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate?
ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate has a molecular weight of 628.36 g/mol, XLogP of 9.30, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,10-dibromo-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate is sourced from PubChem (CID 22025392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).