benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate

C33H38N2O3Si — CID 42604402

IUPACbenzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate
SMILESC=C(CC(=O)N(CCc1cn(Cc2ccccc2)c2ccccc12)C(=O)OCc1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C33H38N2O3Si/c1-26(25-39(2,3)4)21-32(36)35(33(37)38-24-28-15-9-6-10-16-28)20-19-29-23-34(22-27-13-7-5-8-14-27)31-18-12-11-17-30(29)31/h5-18,23H,1,19-22,24-25H2,2-4H3
InChIKeyZFTHXQVUMLZQGD-UHFFFAOYSA-N
MW538.76 g/mol
LogP7.68
Rot. Bonds11

About benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate

benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate (PubChem CID 42604402) has the molecular formula C33H38N2O3Si and a molecular weight of 538.76 g/mol. Its IUPAC name is benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate
PubChem CID42604402
Molecular FormulaC33H38N2O3Si
Molecular Weight538.76 g/mol
Exact Mass538.27
IUPAC Namebenzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate
SMILESC=C(CC(=O)N(CCc1cn(Cc2ccccc2)c2ccccc12)C(=O)OCc1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C33H38N2O3Si/c1-26(25-39(2,3)4)21-32(36)35(33(37)38-24-28-15-9-6-10-16-28)20-19-29-23-34(22-27-13-7-5-8-14-27)31-18-12-11-17-30(29)31/h5-18,23H,1,19-22,24-25H2,2-4H3
InChIKeyZFTHXQVUMLZQGD-UHFFFAOYSA-N
XLogP7.68
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide
CID 42604319
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate
CID 135539100
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
2-(1-benzylindol-3-yl)ethanol
CID 13134935
(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 10096922
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
CID 657635
methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate
CID 46188080
3-(1-benzylindol-3-yl)-N-[(4-ethoxyphenyl)methyl]propanamide
CID 4616418
1-benzyl-3-but-3-enylindole
CID 174396068
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
CID 166467368

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate?
The IUPAC name of benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate (CID 42604402) is benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate.
What is the SMILES notation for benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate?
The canonical SMILES for benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate is C=C(CC(=O)N(CCc1cn(Cc2ccccc2)c2ccccc12)C(=O)OCc1ccccc1)C[Si](C)(C)C.
What is the InChIKey of benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate?
The InChIKey is ZFTHXQVUMLZQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3Si/c1-26(25-39(2,3)4)21-32(36)35(33(37)38-24-28-15-9-6-10-16-28)20-19-29-23-34(22-27-13-7-5-8-14-27)31-18-12-11-17-30(29)31/h5-18,23H,1,19-22,24-25H2,2-4H3.
What are the key properties of benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate?
benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate has a molecular weight of 538.76 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate is sourced from PubChem (CID 42604402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).