methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate

C29H36Br2N2O4Si — CID 165079996

IUPACmethyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Br)ccc12.COC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2cc(Br)ccc12
InChIInChI=1S/C19H28BrNO2Si.C10H8BrNO2/c1-12(2)24(13(3)4,14(5)6)21-11-17(19(22)23-7)16-9-8-15(20)10-18(16)21;1-14-10(13)8-5-12-9-4-6(11)2-3-7(8)9/h8-14H,1-7H3;2-5,12H,1H3
InChIKeyUYPRGHWWSHFEAW-UHFFFAOYSA-N
MW664.51 g/mol
LogP8.93
Rot. Bonds6

About methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate

methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate (PubChem CID 165079996) has the molecular formula C29H36Br2N2O4Si and a molecular weight of 664.51 g/mol. Its IUPAC name is methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate
PubChem CID165079996
Molecular FormulaC29H36Br2N2O4Si
Molecular Weight664.51 g/mol
Exact Mass662.08
IUPAC Namemethyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Br)ccc12.COC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2cc(Br)ccc12
InChIInChI=1S/C19H28BrNO2Si.C10H8BrNO2/c1-12(2)24(13(3)4,14(5)6)21-11-17(19(22)23-7)16-9-8-15(20)10-18(16)21;1-14-10(13)8-5-12-9-4-6(11)2-3-7(8)9/h8-14H,1-7H3;2-5,12H,1H3
InChIKeyUYPRGHWWSHFEAW-UHFFFAOYSA-N
XLogP8.93
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.51
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate
CID 155401651
2,2-dibromo-1-(6-bromo-1H-indol-3-yl)ethanone
CID 135045023
dimethyl 7-bromoquinoline-2,4-dicarboxylate
CID 67245888
methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639
1-(6-bromo-1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 162765726
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
N-(6-bromo-1H-indol-3-yl)acetamide
CID 70122849
(6-bromo-1H-indol-3-yl)-(2-bromophenyl)methanone
CID 55194674
methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10760570
3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid
CID 79786908

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate?
The IUPAC name of methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate (CID 165079996) is methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate is COC(=O)c1c[nH]c2cc(Br)ccc12.COC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2cc(Br)ccc12.
What is the InChIKey of methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate?
The InChIKey is UYPRGHWWSHFEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO2Si.C10H8BrNO2/c1-12(2)24(13(3)4,14(5)6)21-11-17(19(22)23-7)16-9-8-15(20)10-18(16)21;1-14-10(13)8-5-12-9-4-6(11)2-3-7(8)9/h8-14H,1-7H3;2-5,12H,1H3.
What are the key properties of methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate?
methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate has a molecular weight of 664.51 g/mol, XLogP of 8.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate is sourced from PubChem (CID 165079996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).