tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate

C20H20ClFN2O2 — CID 123338668

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1cc(F)cc2[nH]ccc12
InChIInChI=1S/C20H20ClFN2O2/c1-20(2,3)26-19(25)24(12-13-4-6-14(21)7-5-13)18-11-15(22)10-17-16(18)8-9-23-17/h4-11,23H,12H2,1-3H3
InChIKeySHEYLASXQFKXIM-UHFFFAOYSA-N
MW374.84 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate

tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate (PubChem CID 123338668) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate
PubChem CID123338668
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1cc(F)cc2[nH]ccc12
InChIInChI=1S/C20H20ClFN2O2/c1-20(2,3)26-19(25)24(12-13-4-6-14(21)7-5-13)18-11-15(22)10-17-16(18)8-9-23-17/h4-11,23H,12H2,1-3H3
InChIKeySHEYLASXQFKXIM-UHFFFAOYSA-N
XLogP5.90
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.84
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-3-1H-indol-4-ylurea
CID 10361638
N-[2-(4-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 4782931
N-(3,4-dichlorobenzyl)-N'-1H-indol-4-ylurea
CID 10042481
4-(4-chlorophenyl)-1-[3-(1-methylazetidin-3-yl)-1H-indol-6-yl]pyridin-2-one
CID 44224161
1-[(4-chlorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768220
N-(4-chlorophenyl)-N-(1H-indol-3-yl)acetamide
CID 808156
(E)-2-acetamido-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1552974
3-[(4-chlorophenyl)methyl]-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10026337
3-{4-[4-(4-Chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-butyl}-1H-indole
CID 10386308
N-(3-chloro-4-fluorophenyl)-4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 16022473
N-(1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperidin-4-yl)acetamide
CID 44438220
3-((4-(4-chlorophenyl)-4-fluoropiperidin-1-yl)methyl)-1H-indole
CID 44438221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate (CID 123338668) is tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1cc(F)cc2[nH]ccc12.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate?
The InChIKey is SHEYLASXQFKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-20(2,3)26-19(25)24(12-13-4-6-14(21)7-5-13)18-11-15(22)10-17-16(18)8-9-23-17/h4-11,23H,12H2,1-3H3.
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate has a molecular weight of 374.84 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate is sourced from PubChem (CID 123338668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).