tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate

C22H23ClN2O3 — CID 130436394

IUPACtert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cn(C(=O)c2ccccc2Cl)c2ccccc12
InChIInChI=1S/C22H23ClN2O3/c1-22(2,3)28-21(27)24-13-12-15-14-25(19-11-7-5-8-16(15)19)20(26)17-9-4-6-10-18(17)23/h4-11,14H,12-13H2,1-3H3,(H,24,27)
InChIKeyJCGLPKFDZHIDAN-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate (PubChem CID 130436394) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate
PubChem CID130436394
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Nametert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cn(C(=O)c2ccccc2Cl)c2ccccc12
InChIInChI=1S/C22H23ClN2O3/c1-22(2,3)28-21(27)24-13-12-15-14-25(19-11-7-5-8-16(15)19)20(26)17-9-4-6-10-18(17)23/h4-11,14H,12-13H2,1-3H3,(H,24,27)
InChIKeyJCGLPKFDZHIDAN-UHFFFAOYSA-N
XLogP5.05
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate
CID 145370928
tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
CID 100932933
tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
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methyl N-[2-(1-methylindol-3-yl)ethyl]carbamate
CID 14613226
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]indole-1-carboxylate
CID 11326301
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate (CID 130436394) is tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cn(C(=O)c2ccccc2Cl)c2ccccc12.
What is the InChIKey of tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate?
The InChIKey is JCGLPKFDZHIDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-22(2,3)28-21(27)24-13-12-15-14-25(19-11-7-5-8-16(15)19)20(26)17-9-4-6-10-18(17)23/h4-11,14H,12-13H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate has a molecular weight of 398.89 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 130436394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).