2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine

C22H30N4S — CID 166910908

IUPAC2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine
SMILESCCC(C)n1c(C)c(CCNSN(C)C)c2ccc(-c3ccncc3)cc21
InChIInChI=1S/C22H30N4S/c1-6-16(2)26-17(3)20(11-14-24-27-25(4)5)21-8-7-19(15-22(21)26)18-9-12-23-13-10-18/h7-10,12-13,15-16,24H,6,11,14H2,1-5H3
InChIKeyAVYMBABIHDYPPL-UHFFFAOYSA-N
MW382.58 g/mol
LogP5.24
Rot. Bonds8

About 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine

2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine (PubChem CID 166910908) has the molecular formula C22H30N4S and a molecular weight of 382.58 g/mol. Its IUPAC name is 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine.

Molecular Properties

Compound Name2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine
PubChem CID166910908
Molecular FormulaC22H30N4S
Molecular Weight382.58 g/mol
Exact Mass382.22
IUPAC Name2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine
SMILESCCC(C)n1c(C)c(CCNSN(C)C)c2ccc(-c3ccncc3)cc21
InChIInChI=1S/C22H30N4S/c1-6-16(2)26-17(3)20(11-14-24-27-25(4)5)21-8-7-19(15-22(21)26)18-9-12-23-13-10-18/h7-10,12-13,15-16,24H,6,11,14H2,1-5H3
InChIKeyAVYMBABIHDYPPL-UHFFFAOYSA-N
XLogP5.24
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine?
The IUPAC name of 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine (CID 166910908) is 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine.
What is the SMILES notation for 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine?
The canonical SMILES for 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine is CCC(C)n1c(C)c(CCNSN(C)C)c2ccc(-c3ccncc3)cc21.
What is the InChIKey of 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine?
The InChIKey is AVYMBABIHDYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4S/c1-6-16(2)26-17(3)20(11-14-24-27-25(4)5)21-8-7-19(15-22(21)26)18-9-12-23-13-10-18/h7-10,12-13,15-16,24H,6,11,14H2,1-5H3.
What are the key properties of 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine?
2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine has a molecular weight of 382.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine is sourced from PubChem (CID 166910908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).