N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide

C35H48N2O3SSi2 — CID 42604319

IUPACN-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide
SMILESC=C(CC(O[Si](C)(C)C)N(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1)C[Si](C)(C)C
InChIInChI=1S/C35H48N2O3SSi2/c1-28-18-20-32(21-19-28)41(38,39)37(35(40-43(6,7)8)24-29(2)27-42(3,4)5)23-22-31-26-36(25-30-14-10-9-11-15-30)34-17-13-12-16-33(31)34/h9-21,26,35H,2,22-25,27H2,1,3-8H3
InChIKeyZRYUJQLFKWTFTK-UHFFFAOYSA-N
MW633.02 g/mol
LogP8.69
Rot. Bonds14

About N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide

N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide (PubChem CID 42604319) has the molecular formula C35H48N2O3SSi2 and a molecular weight of 633.02 g/mol. Its IUPAC name is N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide
PubChem CID42604319
Molecular FormulaC35H48N2O3SSi2
Molecular Weight633.02 g/mol
Exact Mass632.29
IUPAC NameN-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide
SMILESC=C(CC(O[Si](C)(C)C)N(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1)C[Si](C)(C)C
InChIInChI=1S/C35H48N2O3SSi2/c1-28-18-20-32(21-19-28)41(38,39)37(35(40-43(6,7)8)24-29(2)27-42(3,4)5)23-22-31-26-36(25-30-14-10-9-11-15-30)34-17-13-12-16-33(31)34/h9-21,26,35H,2,22-25,27H2,1,3-8H3
InChIKeyZRYUJQLFKWTFTK-UHFFFAOYSA-N
XLogP8.69
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.02
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide
CID 154586030
N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide
CID 154585991
benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate
CID 42604402
2-(1-benzylindol-3-yl)ethanol
CID 13134935
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
N-[(2R)-4-(1-benzylindol-3-yl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 2717065
N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102334571
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969
2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 163565640
N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 139148652
1-(1-benzylindol-3-yl)propan-2-amine
CID 3137663

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide?
The IUPAC name of N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide (CID 42604319) is N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide?
The canonical SMILES for N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide is C=C(CC(O[Si](C)(C)C)N(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1)C[Si](C)(C)C.
What is the InChIKey of N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide?
The InChIKey is ZRYUJQLFKWTFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O3SSi2/c1-28-18-20-32(21-19-28)41(38,39)37(35(40-43(6,7)8)24-29(2)27-42(3,4)5)23-22-31-26-36(25-30-14-10-9-11-15-30)34-17-13-12-16-33(31)34/h9-21,26,35H,2,22-25,27H2,1,3-8H3.
What are the key properties of N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide?
N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide has a molecular weight of 633.02 g/mol, XLogP of 8.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide is sourced from PubChem (CID 42604319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).