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

C18H23BrN2O4 — CID 134973676

IUPACtert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
SMILESCOC(=O)[C@H](C)NCc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrN2O4/c1-11(16(22)24-5)20-10-14-15(19)12-8-6-7-9-13(12)21(14)17(23)25-18(2,3)4/h6-9,11,20H,10H2,1-5H3/t11-/m0/s1
InChIKeyWZJFKDXCSAZPNW-NSHDSACASA-N
MW411.30 g/mol
LogP3.84
Rot. Bonds4

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

tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate (PubChem CID 134973676) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
PubChem CID134973676
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Nametert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
SMILESCOC(=O)[C@H](C)NCc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrN2O4/c1-11(16(22)24-5)20-10-14-15(19)12-8-6-7-9-13(12)21(14)17(23)25-18(2,3)4/h6-9,11,20H,10H2,1-5H3/t11-/m0/s1
InChIKeyWZJFKDXCSAZPNW-NSHDSACASA-N
XLogP3.84
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-bromo-2-[[[(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-[[(2-bromo-4,5-dimethoxyphenyl)methyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
CID 11433675
[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium
CID 173017694
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
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
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 176759620
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate (CID 134973676) is tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate is COC(=O)[C@H](C)NCc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate?
The InChIKey is WZJFKDXCSAZPNW-NSHDSACASA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-11(16(22)24-5)20-10-14-15(19)12-8-6-7-9-13(12)21(14)17(23)25-18(2,3)4/h6-9,11,20H,10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate?
tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate is sourced from PubChem (CID 134973676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).