2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine

C29H34N4S — CID 166910660

IUPAC2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
SMILESCC(C)Cn1cc(CCNSN(C)C)c2ccc(N=C(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C29H34N4S/c1-22(2)20-33-21-25(17-18-30-34-32(3)4)27-16-15-26(19-28(27)33)31-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,21-22,30H,17-18,20H2,1-4H3
InChIKeyWWGWCZNGGGCGIN-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.72
Rot. Bonds10

About 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine

2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine (PubChem CID 166910660) has the molecular formula C29H34N4S and a molecular weight of 470.69 g/mol. Its IUPAC name is 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine.

Molecular Properties

Compound Name2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
PubChem CID166910660
Molecular FormulaC29H34N4S
Molecular Weight470.69 g/mol
Exact Mass470.25
IUPAC Name2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
SMILESCC(C)Cn1cc(CCNSN(C)C)c2ccc(N=C(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C29H34N4S/c1-22(2)20-33-21-25(17-18-30-34-32(3)4)27-16-15-26(19-28(27)33)31-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,21-22,30H,17-18,20H2,1-4H3
InChIKeyWWGWCZNGGGCGIN-UHFFFAOYSA-N
XLogP6.72
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine
CID 166911999
methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate
CID 166912125
6-tert-butyl-3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)indole
CID 166910693
3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-propylindole
CID 166912114
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
3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-[(2-methylpyrazol-3-yl)amino]indole
CID 166911075
3-[2-(dimethylsulfamoylamino)ethyl]-5,6-dimethyl-1-(2-methylpropyl)indole
CID 166911574
2-(1-cyclopropyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine
CID 166910876

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine?
The IUPAC name of 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine (CID 166910660) is 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine.
What is the SMILES notation for 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine?
The canonical SMILES for 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine is CC(C)Cn1cc(CCNSN(C)C)c2ccc(N=C(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine?
The InChIKey is WWGWCZNGGGCGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4S/c1-22(2)20-33-21-25(17-18-30-34-32(3)4)27-16-15-26(19-28(27)33)31-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,21-22,30H,17-18,20H2,1-4H3.
What are the key properties of 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine?
2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine has a molecular weight of 470.69 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine is sourced from PubChem (CID 166910660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).