2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

C26H32BrNO3S — CID 142765715

IUPAC2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCOc1cc2c(C(=O)OC(C)(C(C)C)C(C)C)c(CSc3ccccc3)n(C)c2cc1Br
InChIInChI=1S/C26H32BrNO3S/c1-16(2)26(5,17(3)4)31-25(29)24-19-13-23(30-7)20(27)14-21(19)28(6)22(24)15-32-18-11-9-8-10-12-18/h8-14,16-17H,15H2,1-7H3
InChIKeyCOWOFBYGBJIDFU-UHFFFAOYSA-N
MW518.52 g/mol
LogP7.47
Rot. Bonds8

About 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (PubChem CID 142765715) has the molecular formula C26H32BrNO3S and a molecular weight of 518.52 g/mol. Its IUPAC name is 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Name2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
PubChem CID142765715
Molecular FormulaC26H32BrNO3S
Molecular Weight518.52 g/mol
Exact Mass517.13
IUPAC Name2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCOc1cc2c(C(=O)OC(C)(C(C)C)C(C)C)c(CSc3ccccc3)n(C)c2cc1Br
InChIInChI=1S/C26H32BrNO3S/c1-16(2)26(5,17(3)4)31-25(29)24-19-13-23(30-7)20(27)14-21(19)28(6)22(24)15-32-18-11-9-8-10-12-18/h8-14,16-17H,15H2,1-7H3
InChIKeyCOWOFBYGBJIDFU-UHFFFAOYSA-N
XLogP7.47
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate with MolForge

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Related Compounds

6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid
CID 23875211
ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
CID 124799782
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
methyl 6-bromo-5-methoxy-1-methyl-2-(morpholin-4-ium-4-ylmethyl)indole-3-carboxylate
CID 7302045
methyl 6-bromo-2-[(cyclohexylamino)methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride
CID 126478465
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
[6-bromo-5-methoxy-1-methyl-2-(piperidin-1-ylmethyl)indol-3-yl]-piperidin-1-ylmethanone
CID 5298865
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326984
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride
CID 54690682

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (CID 142765715) is 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is COc1cc2c(C(=O)OC(C)(C(C)C)C(C)C)c(CSc3ccccc3)n(C)c2cc1Br.
What is the InChIKey of 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is COWOFBYGBJIDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrNO3S/c1-16(2)26(5,17(3)4)31-25(29)24-19-13-23(30-7)20(27)14-21(19)28(6)22(24)15-32-18-11-9-8-10-12-18/h8-14,16-17H,15H2,1-7H3.
What are the key properties of 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate has a molecular weight of 518.52 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 142765715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).