tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane

C18H27ClN2O3 — CID 142556614

IUPACtert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane
SMILESCC.COCCn1cc(Cl)c2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C16H21ClN2O3.C2H6/c1-16(2,3)22-15(20)18-12-6-5-7-13-14(12)11(17)10-19(13)8-9-21-4;1-2/h5-7,10H,8-9H2,1-4H3,(H,18,20);1-2H3
InChIKeyJDQNBXPYONFRMJ-UHFFFAOYSA-N
MW354.88 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane

tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane (PubChem CID 142556614) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane
PubChem CID142556614
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Nametert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane
SMILESCC.COCCn1cc(Cl)c2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C16H21ClN2O3.C2H6/c1-16(2,3)22-15(20)18-12-6-5-7-13-14(12)11(17)10-19(13)8-9-21-4;1-2/h5-7,10H,8-9H2,1-4H3,(H,18,20);1-2H3
InChIKeyJDQNBXPYONFRMJ-UHFFFAOYSA-N
XLogP5.31
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
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tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
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1-(1-hydroxy-2-methylpropan-2-yl)-3-[1-(2-methoxyethyl)indol-3-yl]urea
CID 40519808
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
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tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86586811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane (CID 142556614) is tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane is CC.COCCn1cc(Cl)c2c(NC(=O)OC(C)(C)C)cccc21.
What is the InChIKey of tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane?
The InChIKey is JDQNBXPYONFRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3.C2H6/c1-16(2,3)22-15(20)18-12-6-5-7-13-14(12)11(17)10-19(13)8-9-21-4;1-2/h5-7,10H,8-9H2,1-4H3,(H,18,20);1-2H3.
What are the key properties of tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane?
tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane has a molecular weight of 354.88 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-1-(2-methoxyethyl)indol-4-yl]carbamate;ethane is sourced from PubChem (CID 142556614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).