1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

C18H19ClN2S — CID 67018355

IUPAC1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCCc1cccc2c(Sc3cc(Cl)ccc3CNC)c[nH]c12
InChIInChI=1S/C18H19ClN2S/c1-3-12-5-4-6-15-17(11-21-18(12)15)22-16-9-14(19)8-7-13(16)10-20-2/h4-9,11,20-21H,3,10H2,1-2H3
InChIKeyCYUUBVFOARZTAB-UHFFFAOYSA-N
MW330.88 g/mol
LogP5.25
Rot. Bonds5

About 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 67018355) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID67018355
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC Name1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCCc1cccc2c(Sc3cc(Cl)ccc3CNC)c[nH]c12
InChIInChI=1S/C18H19ClN2S/c1-3-12-5-4-6-15-17(11-21-18(12)15)22-16-9-14(19)8-7-13(16)10-20-2/h4-9,11,20-21H,3,10H2,1-2H3
InChIKeyCYUUBVFOARZTAB-UHFFFAOYSA-N
XLogP5.25
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.88
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 67018355) is 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is CCc1cccc2c(Sc3cc(Cl)ccc3CNC)c[nH]c12.
What is the InChIKey of 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is CYUUBVFOARZTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S/c1-3-12-5-4-6-15-17(11-21-18(12)15)22-16-9-14(19)8-7-13(16)10-20-2/h4-9,11,20-21H,3,10H2,1-2H3.
What are the key properties of 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 330.88 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(7-ethyl-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 67018355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).