2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol

C22H29N3OS — CID 166912187

IUPAC2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol
SMILESCC(C)Cn1cc(CCNSN(C)C)c2ccc(-c3ccccc3O)cc21
InChIInChI=1S/C22H29N3OS/c1-16(2)14-25-15-18(11-12-23-27-24(3)4)19-10-9-17(13-21(19)25)20-7-5-6-8-22(20)26/h5-10,13,15-16,23,26H,11-12,14H2,1-4H3
InChIKeyLTFGVZRSPKLCQG-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.93
Rot. Bonds8

About 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol

2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol (PubChem CID 166912187) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol.

Molecular Properties

Compound Name2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol
PubChem CID166912187
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol
SMILESCC(C)Cn1cc(CCNSN(C)C)c2ccc(-c3ccccc3O)cc21
InChIInChI=1S/C22H29N3OS/c1-16(2)14-25-15-18(11-12-23-27-24(3)4)19-10-9-17(13-21(19)25)20-7-5-6-8-22(20)26/h5-10,13,15-16,23,26H,11-12,14H2,1-4H3
InChIKeyLTFGVZRSPKLCQG-UHFFFAOYSA-N
XLogP4.93
TPSA40.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
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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Related Compounds

N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910851
N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166912168
2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
CID 166910660
N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine
CID 166911999
3-[2-(dimethylsulfamoylamino)ethyl]-6-(2-methoxyphenyl)-1-(2-methylpropyl)indole
CID 166911189
N,N-dimethyl-2-[1-(2-methylpropyl)-6-phenylindol-3-yl]ethanesulfonamide
CID 169304847
2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
CID 166911390
4-[3-[2-(dimethylsulfinamoylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]-1,2-oxazole
CID 166911894
methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate
CID 166912125
6-(2-fluorophenyl)-1-(2-methylpropyl)indole-3-carboxylic acid
CID 172674811
3-[3-(2-aminoethyl)-1-(2-methylpropyl)indol-6-yl]aniline
CID 166911852
2-(1-cyclopropyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine
CID 166910876

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol?
The IUPAC name of 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol (CID 166912187) is 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol.
What is the SMILES notation for 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol?
The canonical SMILES for 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol is CC(C)Cn1cc(CCNSN(C)C)c2ccc(-c3ccccc3O)cc21.
What is the InChIKey of 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol?
The InChIKey is LTFGVZRSPKLCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-16(2)14-25-15-18(11-12-23-27-24(3)4)19-10-9-17(13-21(19)25)20-7-5-6-8-22(20)26/h5-10,13,15-16,23,26H,11-12,14H2,1-4H3.
What are the key properties of 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol?
2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol has a molecular weight of 383.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol is sourced from PubChem (CID 166912187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).