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

C14H17ClN2O2 — CID 71299888

IUPACtert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C14H17ClN2O2/c1-14(2,3)19-13(18)17-8-9-7-16-12-5-4-10(15)6-11(9)12/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeyDBPLAYJMAOZAHW-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.85
Rot. Bonds2

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

tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate (PubChem CID 71299888) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
PubChem CID71299888
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Nametert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C14H17ClN2O2/c1-14(2,3)19-13(18)17-8-9-7-16-12-5-4-10(15)6-11(9)12/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeyDBPLAYJMAOZAHW-UHFFFAOYSA-N
XLogP3.85
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-2-methylpropyl]carbamate
CID 113084309
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
methyl N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]carbamate
CID 71994383
2-(5-chloro-1H-indol-3-yl)-N-methoxyacetamide
CID 110611810
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
N-(3-acetamidopropyl)-2-(5-chloro-1H-indol-3-yl)acetamide
CID 110630730
2-(5-chloro-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 113209503
N-[1-(5-chloro-1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 69068794
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
tert-butyl N-[2-[2-(5-fluoro-1H-indol-3-yl)ethylamino]ethyl]carbamate
CID 67394852
tert-butyl N-[(4-fluoro-3-methyl-1H-indol-5-yl)methyl]carbamate
CID 145002119
1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one
CID 166554148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate (CID 71299888) is tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate?
The InChIKey is DBPLAYJMAOZAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-14(2,3)19-13(18)17-8-9-7-16-12-5-4-10(15)6-11(9)12/h4-7,16H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate?
tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate has a molecular weight of 280.75 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate is sourced from PubChem (CID 71299888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).