4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine

C20H20BrClN2S — CID 155377321

IUPAC4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C20H20BrClN2S/c1-14-17(13-23-7-9-25-10-8-23)16-11-18(21)19(22)12-20(16)24(14)15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyKKLYSTKUAJGROX-UHFFFAOYSA-N
MW435.82 g/mol
LogP5.90
Rot. Bonds3

About 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine

4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine (PubChem CID 155377321) has the molecular formula C20H20BrClN2S and a molecular weight of 435.82 g/mol. Its IUPAC name is 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine
PubChem CID155377321
Molecular FormulaC20H20BrClN2S
Molecular Weight435.82 g/mol
Exact Mass434.02
IUPAC Name4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C20H20BrClN2S/c1-14-17(13-23-7-9-25-10-8-23)16-11-18(21)19(22)12-20(16)24(14)15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyKKLYSTKUAJGROX-UHFFFAOYSA-N
XLogP5.90
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.82
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid
CID 155377404
ethyl 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylate
CID 155377349
4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139238180
5-bromo-6-chloro-1,2,3-trimethylindole
CID 84713394
6-bromo-5-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
CID 155376908
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
4-[(2,4-dichlorophenyl)methyl]thiomorpholine
CID 1377068
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
ethane;3-ethyl-2-methyl-1,6-diphenylindole
CID 145389068
4-[2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine
CID 91828439
2-(2-methyl-1-phenylindol-3-yl)ethanamine
CID 744625

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine?
The IUPAC name of 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine (CID 155377321) is 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine?
The canonical SMILES for 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine is Cc1c(CN2CCSCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine?
The InChIKey is KKLYSTKUAJGROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2S/c1-14-17(13-23-7-9-25-10-8-23)16-11-18(21)19(22)12-20(16)24(14)15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine?
4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine has a molecular weight of 435.82 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-6-chloro-2-methyl-1-phenylindol-3-yl)methyl]thiomorpholine is sourced from PubChem (CID 155377321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).