tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate

C14H16ClFN2O2 — CID 118669053

IUPACtert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2[nH]cc(Cl)c2c1F
InChIInChI=1S/C14H16ClFN2O2/c1-14(2,3)20-13(19)18-6-8-4-5-10-11(12(8)16)9(15)7-17-10/h4-5,7,17H,6H2,1-3H3,(H,18,19)
InChIKeyCNBNCNFXBSTGTP-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate

tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate (PubChem CID 118669053) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate
PubChem CID118669053
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Nametert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2[nH]cc(Cl)c2c1F
InChIInChI=1S/C14H16ClFN2O2/c1-14(2,3)20-13(19)18-6-8-4-5-10-11(12(8)16)9(15)7-17-10/h4-5,7,17H,6H2,1-3H3,(H,18,19)
InChIKeyCNBNCNFXBSTGTP-UHFFFAOYSA-N
XLogP3.99
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 2827474
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CID 384240
N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 699129
6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2-dimethyl-2,3-dihydroquinolin-4(1H)-one O-tert-butyl oxime
CID 136059149
ethyl N-[(2-methyl-1H-indol-5-yl)methyl]carbamate
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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
methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 846386
methyl N-(1H-indol-3-ylmethyl)carbamate
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US10660877, Example 18
CID 134330056
1-(tert-Butoxycarbonyl)-5-methylindole
CID 11333711
Tert-butyl 4-(1H-indol-3-YL)-5,6-dihydropyridine-1(2H)-carboxylate
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N-[3-(5-chloro-1H-indol-3-yl)propyl]acetamide
CID 666701

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate (CID 118669053) is tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc2[nH]cc(Cl)c2c1F.
What is the InChIKey of tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate?
The InChIKey is CNBNCNFXBSTGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-14(2,3)20-13(19)18-6-8-4-5-10-11(12(8)16)9(15)7-17-10/h4-5,7,17H,6H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate?
tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate has a molecular weight of 298.75 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]carbamate is sourced from PubChem (CID 118669053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).