2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine

C18H26N2S — CID 76957660

IUPAC2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine
SMILESCCn1c2c(c3ccccc31)CCS[C@@]2(C)CCN(C)C
InChIInChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3/t18-/m0/s1
InChIKeyBRPOADLGOFPKKJ-SFHVURJKSA-N
MW302.49 g/mol
LogP4.12
Rot. Bonds4

About 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine

2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine (PubChem CID 76957660) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine
PubChem CID76957660
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine
SMILESCCn1c2c(c3ccccc31)CCS[C@@]2(C)CCN(C)C
InChIInChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3/t18-/m0/s1
InChIKeyBRPOADLGOFPKKJ-SFHVURJKSA-N
XLogP4.12
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine (CID 76957660) is 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine is CCn1c2c(c3ccccc31)CCS[C@@]2(C)CCN(C)C.
What is the InChIKey of 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine?
The InChIKey is BRPOADLGOFPKKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine?
2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine has a molecular weight of 302.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 76957660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).