ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate

C28H30BrN3O5 — CID 122207576

IUPACditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C28H30BrN3O5/c1-26(2,3)36-24(34)31-14-13-18-17-9-7-8-10-20(17)30-22(18)28(31)19-15-16(29)11-12-21(19)32(23(28)33)25(35)37-27(4,5)6/h7-12,15,30H,13-14H2,1-6H3/t28-/m1/s1
InChIKeyQOOGUHPCAIJFDL-MUUNZHRXSA-N
MW568.47 g/mol
LogP6.25
Rot. Bonds

About ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate

ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate (PubChem CID 122207576) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
PubChem CID122207576
Molecular FormulaC28H30BrN3O5
Molecular Weight568.47 g/mol
Exact Mass567.14
IUPAC Nameditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C28H30BrN3O5/c1-26(2,3)36-24(34)31-14-13-18-17-9-7-8-10-20(17)30-22(18)28(31)19-15-16(29)11-12-21(19)32(23(28)33)25(35)37-27(4,5)6/h7-12,15,30H,13-14H2,1-6H3/t28-/m1/s1
InChIKeyQOOGUHPCAIJFDL-MUUNZHRXSA-N
XLogP6.25
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853701
(1R)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853699
tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate
CID 163704326
(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
CID 40854034
(1S)-2-acetyl-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 7097380
(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016017
(1R)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285627
(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285631
(1R)-N-ethyl-2'-oxo-1'-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016632
1'-methyl-2'-oxo-N-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 17198074
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate?
The IUPAC name of ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate (CID 122207576) is ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate?
The canonical SMILES for ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate?
The InChIKey is QOOGUHPCAIJFDL-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-26(2,3)36-24(34)31-14-13-18-17-9-7-8-10-20(17)30-22(18)28(31)19-15-16(29)11-12-21(19)32(23(28)33)25(35)37-27(4,5)6/h7-12,15,30H,13-14H2,1-6H3/t28-/m1/s1.
What are the key properties of ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate?
ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate has a molecular weight of 568.47 g/mol, XLogP of 6.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate is sourced from PubChem (CID 122207576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).