tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate

C20H21ClN2O2 — CID 155514687

IUPACtert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2/c1-20(2,3)25-19(24)22-18-12-15-6-4-5-7-17(15)23(18)13-14-8-10-16(21)11-9-14/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyFKDUNCWXZBJWAK-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate

tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate (PubChem CID 155514687) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate
PubChem CID155514687
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Nametert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2/c1-20(2,3)25-19(24)22-18-12-15-6-4-5-7-17(15)23(18)13-14-8-10-16(21)11-9-14/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyFKDUNCWXZBJWAK-UHFFFAOYSA-N
XLogP5.69
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1,2-dimethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
CID 118944996
diethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059911
tert-Butyl 1H-indol-2-ylcarbamate
CID 71564718
tert-Butyl 2-(4-chlorophenyl)-1H-indole-1-carboxylate
CID 85740985
1-[3-(2-Chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea
CID 18688859
ethyl N-[5-chloro-3-(2-fluorophenyl)-1H-indol-2-yl]carbamate
CID 53791754
Ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate
CID 57258268
tert-Butyl {1-[3-chloro-1-(3-fluorophenyl)-1H-indol-2-yl]ethyl}carbamate
CID 58565370
tert-butyl 1-(4-chlorobenzyl)-6-fluoro-1H-indol-4-ylcarbamate
CID 70564826
(1-benzyl-5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-(4-fluorobenzyl)-carbamic acid tert-butyl ester
CID 86615268
(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-(4-fluorobenzyl)-carbamic acid tert-butyl ester
CID 86615269
tert-butyl 2-(6-amino-4-chloropyridin-2-yl)-4-fluoro-1H-indole-1-carboxylate
CID 117775033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate (CID 155514687) is tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate?
The InChIKey is FKDUNCWXZBJWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-20(2,3)25-19(24)22-18-12-15-6-4-5-7-17(15)23(18)13-14-8-10-16(21)11-9-14/h4-12H,13H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate?
tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate has a molecular weight of 356.85 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-chlorophenyl)methyl]indol-2-yl]carbamate is sourced from PubChem (CID 155514687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).