[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine

C18H22N2O3S — CID 70850537

IUPAC[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3ccc(CN)cc32)c(C)c1
InChIInChI=1S/C18H22N2O3S/c1-12-8-16(23-3)9-13(2)18(12)24(21,22)20-7-6-15-5-4-14(11-19)10-17(15)20/h4-5,8-10H,6-7,11,19H2,1-3H3
InChIKeyZVVJXAWKMGGWQS-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.52
Rot. Bonds4

About [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine

[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine (PubChem CID 70850537) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine.

Molecular Properties

Compound Name[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine
PubChem CID70850537
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3ccc(CN)cc32)c(C)c1
InChIInChI=1S/C18H22N2O3S/c1-12-8-16(23-3)9-13(2)18(12)24(21,22)20-7-6-15-5-4-14(11-19)10-17(15)20/h4-5,8-10H,6-7,11,19H2,1-3H3
InChIKeyZVVJXAWKMGGWQS-UHFFFAOYSA-N
XLogP2.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine?
The IUPAC name of [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine (CID 70850537) is [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine.
What is the SMILES notation for [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine?
The canonical SMILES for [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine is COc1cc(C)c(S(=O)(=O)N2CCc3ccc(CN)cc32)c(C)c1.
What is the InChIKey of [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine?
The InChIKey is ZVVJXAWKMGGWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-8-16(23-3)9-13(2)18(12)24(21,22)20-7-6-15-5-4-14(11-19)10-17(15)20/h4-5,8-10H,6-7,11,19H2,1-3H3.
What are the key properties of [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine?
[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine has a molecular weight of 346.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine is sourced from PubChem (CID 70850537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).