tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate

C21H26BrClN2O2 — CID 170521429

IUPACtert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate
SMILESC[C@H]1C=C[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccc(Cl)c(Br)c23)N(C)C1
InChIInChI=1S/C21H26BrClN2O2/c1-13-6-7-15(24(5)11-13)10-14-12-25(20(26)27-21(2,3)4)17-9-8-16(23)19(22)18(14)17/h6-9,12-13,15H,10-11H2,1-5H3/t13-,15-/m0/s1
InChIKeyHTBUXBNEPGBVBF-ZFWWWQNUSA-N
MW453.81 g/mol
LogP5.89
Rot. Bonds2

About tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate

tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate (PubChem CID 170521429) has the molecular formula C21H26BrClN2O2 and a molecular weight of 453.81 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate
PubChem CID170521429
Molecular FormulaC21H26BrClN2O2
Molecular Weight453.81 g/mol
Exact Mass452.09
IUPAC Nametert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate
SMILESC[C@H]1C=C[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccc(Cl)c(Br)c23)N(C)C1
InChIInChI=1S/C21H26BrClN2O2/c1-13-6-7-15(24(5)11-13)10-14-12-25(20(26)27-21(2,3)4)17-9-8-16(23)19(22)18(14)17/h6-9,12-13,15H,10-11H2,1-5H3/t13-,15-/m0/s1
InChIKeyHTBUXBNEPGBVBF-ZFWWWQNUSA-N
XLogP5.89
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.81
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 155195168
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate
CID 170416653
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate (CID 170521429) is tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate is C[C@H]1C=C[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccc(Cl)c(Br)c23)N(C)C1.
What is the InChIKey of tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate?
The InChIKey is HTBUXBNEPGBVBF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H26BrClN2O2/c1-13-6-7-15(24(5)11-13)10-14-12-25(20(26)27-21(2,3)4)17-9-8-16(23)19(22)18(14)17/h6-9,12-13,15H,10-11H2,1-5H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate?
tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate has a molecular weight of 453.81 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 170521429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).