tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate

C20H27ClN2O4 — CID 170561081

IUPACtert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1cc2cc(Cl)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClN2O4/c1-19(2,3)26-17(24)22-10-9-15-12-13-11-14(21)7-8-16(13)23(15)18(25)27-20(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,22,24)
InChIKeyVSKCSHRLECSBRZ-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.15
Rot. Bonds3

About tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate

tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate (PubChem CID 170561081) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
PubChem CID170561081
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Nametert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1cc2cc(Cl)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClN2O4/c1-19(2,3)26-17(24)22-10-9-15-12-13-11-14(21)7-8-16(13)23(15)18(25)27-20(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,22,24)
InChIKeyVSKCSHRLECSBRZ-UHFFFAOYSA-N
XLogP5.15
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
CID 91475479
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
tert-butyl N-[2-(3,7-dichloroquinoxalin-2-yl)ethyl]carbamate
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tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
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tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate
CID 46201469
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 129268980
tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate
CID 146349300
2-(bromomethyl)-5-chloroindole-1-carboxylic acid
CID 70112437
tert-butyl N-[2-[1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate
CID 123463276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate (CID 170561081) is tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate is CC(C)(C)OC(=O)NCCc1cc2cc(Cl)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The InChIKey is VSKCSHRLECSBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-19(2,3)26-17(24)22-10-9-15-12-13-11-14(21)7-8-16(13)23(15)18(25)27-20(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate has a molecular weight of 394.90 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 170561081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).