tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate

C21H22N2O3 — CID 70124222

IUPACtert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)22-13-16-15-11-7-8-12-17(15)23-18(16)19(24)14-9-5-4-6-10-14/h4-12,23H,13H2,1-3H3,(H,22,25)
InChIKeyHDMQLPMARLXEKL-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate

tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate (PubChem CID 70124222) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
PubChem CID70124222
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nametert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)22-13-16-15-11-7-8-12-17(15)23-18(16)19(24)14-9-5-4-6-10-14/h4-12,23H,13H2,1-3H3,(H,22,25)
InChIKeyHDMQLPMARLXEKL-UHFFFAOYSA-N
XLogP4.42
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid
CID 169468300
tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate
CID 118101370
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
N-[(2-benzoyl-6-chloro-1H-indol-3-yl)methyl]acetamide
CID 174434623
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
phenyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782331
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
tert-butyl N-[[1,4-dihydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]naphthalen-2-yl]methyl]carbamate
CID 91192198
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate (CID 70124222) is tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1c(C(=O)c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate?
The InChIKey is HDMQLPMARLXEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)22-13-16-15-11-7-8-12-17(15)23-18(16)19(24)14-9-5-4-6-10-14/h4-12,23H,13H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate?
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate has a molecular weight of 350.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate is sourced from PubChem (CID 70124222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).