(3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole

C18H21NO — CID 134999220

IUPAC(3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole
SMILESCOC[C@]1(C)CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C18H21NO/c1-18(14-20-2)13-19(12-15-8-4-3-5-9-15)17-11-7-6-10-16(17)18/h3-11H,12-14H2,1-2H3/t18-/m0/s1
InChIKeyKSHVTAYZBQPUEQ-SFHVURJKSA-N
MW267.37 g/mol
LogP3.61
Rot. Bonds4

About (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole

(3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole (PubChem CID 134999220) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole
PubChem CID134999220
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole
SMILESCOC[C@]1(C)CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C18H21NO/c1-18(14-20-2)13-19(12-15-8-4-3-5-9-15)17-11-7-6-10-16(17)18/h3-11H,12-14H2,1-2H3/t18-/m0/s1
InChIKeyKSHVTAYZBQPUEQ-SFHVURJKSA-N
XLogP3.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole?
The IUPAC name of (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole (CID 134999220) is (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole.
What is the SMILES notation for (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole?
The canonical SMILES for (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole is COC[C@]1(C)CN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole?
The InChIKey is KSHVTAYZBQPUEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NO/c1-18(14-20-2)13-19(12-15-8-4-3-5-9-15)17-11-7-6-10-16(17)18/h3-11H,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole?
(3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole has a molecular weight of 267.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(methoxymethyl)-3-methyl-2H-indole is sourced from PubChem (CID 134999220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).