tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate

C20H20BrNO3 — CID 44717060

IUPACtert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2cccc(OCc3ccccc3)c21
InChIInChI=1S/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-16(21)15-10-7-11-17(18(15)22)24-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3
InChIKeyLPLKQYAKUPQJCO-UHFFFAOYSA-N
MW402.29 g/mol
LogP5.77
Rot. Bonds3

About tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate

tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate (PubChem CID 44717060) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
PubChem CID44717060
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Nametert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2cccc(OCc3ccccc3)c21
InChIInChI=1S/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-16(21)15-10-7-11-17(18(15)22)24-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3
InChIKeyLPLKQYAKUPQJCO-UHFFFAOYSA-N
XLogP5.77
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218
tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate
CID 11316587
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
tert-butyl 6-phenylmethoxy-3H-benzo[f]quinoline-4-carboxylate
CID 11036500
tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
CID 10712970
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
CID 68585750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate (CID 44717060) is tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Br)c2cccc(OCc3ccccc3)c21.
What is the InChIKey of tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate?
The InChIKey is LPLKQYAKUPQJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-16(21)15-10-7-11-17(18(15)22)24-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate?
tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate has a molecular weight of 402.29 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 44717060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).