N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide

C37H46N2O3SSi — CID 154586030

IUPACN-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide
SMILESC=C(C#CN(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H46N2O3SSi/c1-28(2)44(29(3)4,30(5)6)42-32(8)22-24-39(43(40,41)35-20-18-31(7)19-21-35)25-23-34-27-38(26-33-14-10-9-11-15-33)37-17-13-12-16-36(34)37/h9-21,27-30H,8,23,25-26H2,1-7H3
InChIKeyBORHDDBKQVABCV-UHFFFAOYSA-N
MW626.94 g/mol
LogP8.90
Rot. Bonds12

About N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide

N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide (PubChem CID 154586030) has the molecular formula C37H46N2O3SSi and a molecular weight of 626.94 g/mol. Its IUPAC name is N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide
PubChem CID154586030
Molecular FormulaC37H46N2O3SSi
Molecular Weight626.94 g/mol
Exact Mass626.30
IUPAC NameN-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide
SMILESC=C(C#CN(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H46N2O3SSi/c1-28(2)44(29(3)4,30(5)6)42-32(8)22-24-39(43(40,41)35-20-18-31(7)19-21-35)25-23-34-27-38(26-33-14-10-9-11-15-33)37-17-13-12-16-36(34)37/h9-21,27-30H,8,23,25-26H2,1-7H3
InChIKeyBORHDDBKQVABCV-UHFFFAOYSA-N
XLogP8.90
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.94
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide
CID 42604319
N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide
CID 154585991
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
2-(1-benzylindol-3-yl)ethanol
CID 13134935
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 163565640
benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate
CID 42604402
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
1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one
CID 71397780
1-benzyl-3-but-3-enylindole
CID 174396068

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide?
The IUPAC name of N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide (CID 154586030) is N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide?
The canonical SMILES for N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide is C=C(C#CN(CCc1cn(Cc2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide?
The InChIKey is BORHDDBKQVABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O3SSi/c1-28(2)44(29(3)4,30(5)6)42-32(8)22-24-39(43(40,41)35-20-18-31(7)19-21-35)25-23-34-27-38(26-33-14-10-9-11-15-33)37-17-13-12-16-36(34)37/h9-21,27-30H,8,23,25-26H2,1-7H3.
What are the key properties of N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide?
N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide has a molecular weight of 626.94 g/mol, XLogP of 8.90, 12 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-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 154586030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).