1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine

C16H15ClN2S — CID 114865064

IUPAC1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1cc2ccccc2[nH]1
InChIInChI=1S/C16H15ClN2S/c1-18-10-12-6-7-13(17)9-15(12)20-16-8-11-4-2-3-5-14(11)19-16/h2-9,18-19H,10H2,1H3
InChIKeyRDSUAPLCCWWMLE-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.69
Rot. Bonds4

About 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine

1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 114865064) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID114865064
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1cc2ccccc2[nH]1
InChIInChI=1S/C16H15ClN2S/c1-18-10-12-6-7-13(17)9-15(12)20-16-8-11-4-2-3-5-14(11)19-16/h2-9,18-19H,10H2,1H3
InChIKeyRDSUAPLCCWWMLE-UHFFFAOYSA-N
XLogP4.69
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.69
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-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine (CID 114865064) is 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine is CNCc1ccc(Cl)cc1Sc1cc2ccccc2[nH]1.
What is the InChIKey of 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is RDSUAPLCCWWMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-18-10-12-6-7-13(17)9-15(12)20-16-8-11-4-2-3-5-14(11)19-16/h2-9,18-19H,10H2,1H3.
What are the key properties of 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine?
1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 302.83 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114865064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).