tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide

C47H54Br2N4O9 — CID 160986050

IUPACtert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide
SMILESCOc1ccc2c(c1)N(C(=O)OC(C)(C)C)C(C)(CCNc1ccc(Br)cc1)C2.COc1ccc2c(c1)N(C(=O)OC(C)(C)C)C1(CCN(c3ccc(Br)cc3)C1=O)C2.O=C=O
InChIInChI=1S/C23H25BrN2O4.C23H29BrN2O3.CO2/c1-22(2,3)30-21(28)26-19-13-18(29-4)10-5-15(19)14-23(26)11-12-25(20(23)27)17-8-6-16(24)7-9-17;1-22(2,3)29-21(27)26-20-14-19(28-5)11-6-16(20)15-23(26,4)12-13-25-18-9-7-17(24)8-10-18;2-1-3/h5-10,13H,11-12,14H2,1-4H3;6-11,14,25H,12-13,15H2,1-5H3;
InChIKeyTTZKZXHSPDVXRD-UHFFFAOYSA-N
MW978.78 g/mol
LogP10.36
Rot. Bonds7

About tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide

tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide (PubChem CID 160986050) has the molecular formula C47H54Br2N4O9 and a molecular weight of 978.78 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide
PubChem CID160986050
Molecular FormulaC47H54Br2N4O9
Molecular Weight978.78 g/mol
Exact Mass976.23
IUPAC Nametert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide
SMILESCOc1ccc2c(c1)N(C(=O)OC(C)(C)C)C(C)(CCNc1ccc(Br)cc1)C2.COc1ccc2c(c1)N(C(=O)OC(C)(C)C)C1(CCN(c3ccc(Br)cc3)C1=O)C2.O=C=O
InChIInChI=1S/C23H25BrN2O4.C23H29BrN2O3.CO2/c1-22(2,3)30-21(28)26-19-13-18(29-4)10-5-15(19)14-23(26)11-12-25(20(23)27)17-8-6-16(24)7-9-17;1-22(2,3)29-21(27)26-20-14-19(28-5)11-6-16(20)15-23(26,4)12-13-25-18-9-7-17(24)8-10-18;2-1-3/h5-10,13H,11-12,14H2,1-4H3;6-11,14,25H,12-13,15H2,1-5H3;
InChIKeyTTZKZXHSPDVXRD-UHFFFAOYSA-N
XLogP10.36
TPSA144.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.78
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide?
The IUPAC name of tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide (CID 160986050) is tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide.
What is the SMILES notation for tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide?
The canonical SMILES for tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide is COc1ccc2c(c1)N(C(=O)OC(C)(C)C)C(C)(CCNc1ccc(Br)cc1)C2.COc1ccc2c(c1)N(C(=O)OC(C)(C)C)C1(CCN(c3ccc(Br)cc3)C1=O)C2.O=C=O.
What is the InChIKey of tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide?
The InChIKey is TTZKZXHSPDVXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4.C23H29BrN2O3.CO2/c1-22(2,3)30-21(28)26-19-13-18(29-4)10-5-15(19)14-23(26)11-12-25(20(23)27)17-8-6-16(24)7-9-17;1-22(2,3)29-21(27)26-20-14-19(28-5)11-6-16(20)15-23(26,4)12-13-25-18-9-7-17(24)8-10-18;2-1-3/h5-10,13H,11-12,14H2,1-4H3;6-11,14,25H,12-13,15H2,1-5H3;.
What are the key properties of tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide?
tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide has a molecular weight of 978.78 g/mol, XLogP of 10.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-bromoanilino)ethyl]-6-methoxy-2-methyl-3H-indole-1-carboxylate;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;carbon dioxide is sourced from PubChem (CID 160986050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).