tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate

C27H32Br2N2O6 — CID 11433675

IUPACtert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
SMILESCOC(=O)[C@H](C)N(Cc1cc(OC)c(OC)cc1Br)Cc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C27H32Br2N2O6/c1-16(25(32)36-7)30(14-17-12-22(34-5)23(35-6)13-19(17)28)15-21-24(29)18-10-8-9-11-20(18)31(21)26(33)37-27(2,3)4/h8-13,16H,14-15H2,1-7H3/t16-/m0/s1
InChIKeyZNYWHEZRSDJGQE-INIZCTEOSA-N
MW640.37 g/mol
LogP6.53
Rot. Bonds8

About tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate

tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate (PubChem CID 11433675) has the molecular formula C27H32Br2N2O6 and a molecular weight of 640.37 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
PubChem CID11433675
Molecular FormulaC27H32Br2N2O6
Molecular Weight640.37 g/mol
Exact Mass638.06
IUPAC Nametert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
SMILESCOC(=O)[C@H](C)N(Cc1cc(OC)c(OC)cc1Br)Cc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C27H32Br2N2O6/c1-16(25(32)36-7)30(14-17-12-22(34-5)23(35-6)13-19(17)28)15-21-24(29)18-10-8-9-11-20(18)31(21)26(33)37-27(2,3)4/h8-13,16H,14-15H2,1-7H3/t16-/m0/s1
InChIKeyZNYWHEZRSDJGQE-INIZCTEOSA-N
XLogP6.53
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.37
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
CID 134973676
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium
CID 173017694
2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 176759620
tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate
CID 90281511
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9427335
tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate
CID 59803154
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 56640944
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate (CID 11433675) is tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate is COC(=O)[C@H](C)N(Cc1cc(OC)c(OC)cc1Br)Cc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate?
The InChIKey is ZNYWHEZRSDJGQE-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32Br2N2O6/c1-16(25(32)36-7)30(14-17-12-22(34-5)23(35-6)13-19(17)28)15-21-24(29)18-10-8-9-11-20(18)31(21)26(33)37-27(2,3)4/h8-13,16H,14-15H2,1-7H3/t16-/m0/s1.
What are the key properties of tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate?
tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate has a molecular weight of 640.37 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate is sourced from PubChem (CID 11433675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).