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

C29H28Br2N2O5 — CID 16749421

IUPACditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate
SMILESCOc1c2c(cc3c4cc(Br)ccc4n(C(=O)OC(C)(C)C)c13)c1cc(Br)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C29H28Br2N2O5/c1-28(2,3)37-26(34)32-21-10-8-15(30)12-17(21)19-14-20-18-13-16(31)9-11-22(18)33(27(35)38-29(4,5)6)24(20)25(36-7)23(19)32/h8-14H,1-7H3
InChIKeyPXKPGZLAHPCRBE-UHFFFAOYSA-N
MW644.36 g/mol
LogP9.00
Rot. Bonds1

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

ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate (PubChem CID 16749421) has the molecular formula C29H28Br2N2O5 and a molecular weight of 644.36 g/mol. Its IUPAC name is ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate
PubChem CID16749421
Molecular FormulaC29H28Br2N2O5
Molecular Weight644.36 g/mol
Exact Mass642.04
IUPAC Nameditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate
SMILESCOc1c2c(cc3c4cc(Br)ccc4n(C(=O)OC(C)(C)C)c13)c1cc(Br)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C29H28Br2N2O5/c1-28(2,3)37-26(34)32-21-10-8-15(30)12-17(21)19-14-20-18-13-16(31)9-11-22(18)33(27(35)38-29(4,5)6)24(20)25(36-7)23(19)32/h8-14H,1-7H3
InChIKeyPXKPGZLAHPCRBE-UHFFFAOYSA-N
XLogP9.00
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.36
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate?
The IUPAC name of ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate (CID 16749421) is ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate.
What is the SMILES notation for ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate?
The canonical SMILES for ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate is COc1c2c(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-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate?
The InChIKey is PXKPGZLAHPCRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Br2N2O5/c1-28(2,3)37-26(34)32-21-10-8-15(30)12-17(21)19-14-20-18-13-16(31)9-11-22(18)33(27(35)38-29(4,5)6)24(20)25(36-7)23(19)32/h8-14H,1-7H3.
What are the key properties of ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate?
ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate has a molecular weight of 644.36 g/mol, XLogP of 9.00, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,10-dibromo-6-methoxyindolo[2,3-b]carbazole-5,7-dicarboxylate is sourced from PubChem (CID 16749421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).