5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate

C26H32N2O3S — CID 157300024

IUPAC5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(C)CCc2cccc(C)c2)cc1.Cc1ccc2c(c1)CCN2
InChIInChI=1S/C17H21NO3S.C9H11N/c1-14-7-9-17(10-8-14)22(19,20)21-18(3)12-11-16-6-4-5-15(2)13-16;1-7-2-3-9-8(6-7)4-5-10-9/h4-10,13H,11-12H2,1-3H3;2-3,6,10H,4-5H2,1H3
InChIKeyBBUCWDSTTOMHAN-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.06
Rot. Bonds6

About 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate

5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate (PubChem CID 157300024) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate
PubChem CID157300024
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(C)CCc2cccc(C)c2)cc1.Cc1ccc2c(c1)CCN2
InChIInChI=1S/C17H21NO3S.C9H11N/c1-14-7-9-17(10-8-14)22(19,20)21-18(3)12-11-16-6-4-5-15(2)13-16;1-7-2-3-9-8(6-7)4-5-10-9/h4-10,13H,11-12H2,1-3H3;2-3,6,10H,4-5H2,1H3
InChIKeyBBUCWDSTTOMHAN-UHFFFAOYSA-N
XLogP5.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
CID 161089743
2-(2,3-dihydro-1H-indol-5-yl)-N,N-diethylethanamine
CID 82255784
6-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydroquinoline
CID 63968254
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
N-methyl-N-[2-(3-methylphenyl)ethyl]-2-oxoacetamide
CID 115166756
[triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate
CID 88707848
N-(5-hydroxypentyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 107200821
N-methyl-N-phenyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide
CID 22692420
[methyl-[2-(3-methylphenyl)ethyl]amino]methanol
CID 115229547
ethane;6-methyl-1,2,3,4-tetrahydroquinoline
CID 144598135
N-methyl-N-[2-(3-methylphenyl)ethyl]thiohydroxylamine
CID 129060272

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate (CID 157300024) is 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON(C)CCc2cccc(C)c2)cc1.Cc1ccc2c(c1)CCN2.
What is the InChIKey of 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate?
The InChIKey is BBUCWDSTTOMHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S.C9H11N/c1-14-7-9-17(10-8-14)22(19,20)21-18(3)12-11-16-6-4-5-15(2)13-16;1-7-2-3-9-8(6-7)4-5-10-9/h4-10,13H,11-12H2,1-3H3;2-3,6,10H,4-5H2,1H3.
What are the key properties of 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate?
5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate has a molecular weight of 452.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 157300024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).