methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate

C19H28BrNO2S — CID 155401651

IUPACmethyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(S(C(C)C)(C(C)C)C(C)C)c2cc(Br)ccc12
InChIInChI=1S/C19H28BrNO2S/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/h8-14H,1-7H3
InChIKeyMYPWQHAZNLGIKU-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.98
Rot. Bonds5

About methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate

methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate (PubChem CID 155401651) has the molecular formula C19H28BrNO2S and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate
PubChem CID155401651
Molecular FormulaC19H28BrNO2S
Molecular Weight414.41 g/mol
Exact Mass413.10
IUPAC Namemethyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(S(C(C)C)(C(C)C)C(C)C)c2cc(Br)ccc12
InChIInChI=1S/C19H28BrNO2S/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/h8-14H,1-7H3
InChIKeyMYPWQHAZNLGIKU-UHFFFAOYSA-N
XLogP5.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-1H-indole-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylindole-3-carboxylate
CID 165079996
6-bromo-N-(2-methoxyethyl)-1-propan-2-ylindole-3-carboxamide
CID 172674648
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
CID 160554460
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]ethanone
CID 169304816
methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
CID 161113355
methyl 7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylate
CID 59340050
dimethyl 7-bromoquinoline-2,4-dicarboxylate
CID 67245888

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate?
The IUPAC name of methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate (CID 155401651) is methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate is COC(=O)c1cn(S(C(C)C)(C(C)C)C(C)C)c2cc(Br)ccc12.
What is the InChIKey of methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate?
The InChIKey is MYPWQHAZNLGIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO2S/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/h8-14H,1-7H3.
What are the key properties of methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate?
methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate is sourced from PubChem (CID 155401651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).