tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C21H27BrN2O2 — CID 146917640

IUPACtert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C2=Nc3cc(Br)ccc3C2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H27BrN2O2/c1-21(2,3)26-20(25)24-18-7-5-4-6-14(18)11-19(24)17-10-13-8-9-15(22)12-16(13)23-17/h8-9,12,14,18-19H,4-7,10-11H2,1-3H3/t14-,18-,19-/m0/s1
InChIKeyACNUTYWEEPCONJ-JVPBZIDWSA-N
MW419.36 g/mol
LogP5.65
Rot. Bonds1

About tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 146917640) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID146917640
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Nametert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C2=Nc3cc(Br)ccc3C2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H27BrN2O2/c1-21(2,3)26-20(25)24-18-7-5-4-6-14(18)11-19(24)17-10-13-8-9-15(22)12-16(13)23-17/h8-9,12,14,18-19H,4-7,10-11H2,1-3H3/t14-,18-,19-/m0/s1
InChIKeyACNUTYWEEPCONJ-JVPBZIDWSA-N
XLogP5.65
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-bromo-4-fluorospiro[2H-indole-3,1'-cyclohexane]-1-carboxylate
CID 178022192
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CID 135061181
tert-butyl (NZ)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate
CID 154710441
tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate
CID 164672470
tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 157256602
tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 159579340
1-[1-(t-Butoxycarbonyl)piperidin-4-yl]-6-bromoindoline
CID 22038034
tert-Butyl 6-bromoindoline-1-carboxylate
CID 22038386
tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58032049
tert-butyl 6-bromo-3-[(E)-2-cyanoethenyl]-3-methyl-2H-indole-1-carboxylate
CID 58221778
tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58226651
tert-butyl (3R)-3-(6-bromo-3H-indol-2-yl)morpholine-4-carboxylate
CID 58316093

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 146917640) is tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](C2=Nc3cc(Br)ccc3C2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is ACNUTYWEEPCONJ-JVPBZIDWSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-21(2,3)26-20(25)24-18-7-5-4-6-14(18)11-19(24)17-10-13-8-9-15(22)12-16(13)23-17/h8-9,12,14,18-19H,4-7,10-11H2,1-3H3/t14-,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 419.36 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 146917640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).