benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate

C18H18N2O6S — CID 71313888

IUPACbenzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
SMILESO=C(NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12)OCc1ccccc1
InChIInChI=1S/C18H18N2O6S/c21-18(25-12-13-4-2-1-3-5-13)19-9-8-14-11-20-17-7-6-15(10-16(14)17)26-27(22,23)24/h1-7,10-11,20H,8-9,12H2,(H,19,21)(H,22,23,24)
InChIKeyMESFHYWARXPWKX-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.82
Rot. Bonds7

About benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate

benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate (PubChem CID 71313888) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
PubChem CID71313888
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Namebenzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
SMILESO=C(NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12)OCc1ccccc1
InChIInChI=1S/C18H18N2O6S/c21-18(25-12-13-4-2-1-3-5-13)19-9-8-14-11-20-17-7-6-15(10-16(14)17)26-27(22,23)24/h1-7,10-11,20H,8-9,12H2,(H,19,21)(H,22,23,24)
InChIKeyMESFHYWARXPWKX-UHFFFAOYSA-N
XLogP2.82
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
CID 163199434
benzyl N-[2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]ethyl]carbamate
CID 14555103
benzyl N-[2-[5-(propan-2-ylcarbamoyl)-1H-indol-3-yl]ethyl]carbamate
CID 131712085
(3-methylphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 6734996
2-(3-methoxyphenyl)ethyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 6733827
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
2-(3-chlorophenyl)ethyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 6733787
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635
[3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 3849199
5-methyl-N-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]-2-propan-2-ylbenzamide
CID 70697319
phenyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 69217510

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate (CID 71313888) is benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate is O=C(NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is MESFHYWARXPWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c21-18(25-12-13-4-2-1-3-5-13)19-9-8-14-11-20-17-7-6-15(10-16(14)17)26-27(22,23)24/h1-7,10-11,20H,8-9,12H2,(H,19,21)(H,22,23,24).
What are the key properties of benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate?
benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 390.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 71313888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).