tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane

C21H30ClNO3 — CID 142523997

IUPACtert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane
SMILESCC.Cc1cn(C(=O)OC(C)(C)C)c2c(C3CCOCC3)cc(Cl)cc12
InChIInChI=1S/C19H24ClNO3.C2H6/c1-12-11-21(18(22)24-19(2,3)4)17-15(12)9-14(20)10-16(17)13-5-7-23-8-6-13;1-2/h9-11,13H,5-8H2,1-4H3;1-2H3
InChIKeyKQFUZSOCXDMUIJ-UHFFFAOYSA-N
MW379.93 g/mol
LogP6.31
Rot. Bonds1

About tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane

tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane (PubChem CID 142523997) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane
PubChem CID142523997
Molecular FormulaC21H30ClNO3
Molecular Weight379.93 g/mol
Exact Mass379.19
IUPAC Nametert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane
SMILESCC.Cc1cn(C(=O)OC(C)(C)C)c2c(C3CCOCC3)cc(Cl)cc12
InChIInChI=1S/C19H24ClNO3.C2H6/c1-12-11-21(18(22)24-19(2,3)4)17-15(12)9-14(20)10-16(17)13-5-7-23-8-6-13;1-2/h9-11,13H,5-8H2,1-4H3;1-2H3
InChIKeyKQFUZSOCXDMUIJ-UHFFFAOYSA-N
XLogP6.31
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate
CID 146627934
tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate
CID 165115248
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate
CID 169209538
1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate
CID 59332611
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 2-[5-bromo-2-(oxan-4-yl)phenyl]-4-oxopyrrolidine-1-carboxylate
CID 155425802
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 87606195
ditert-butyl 4-chloropyrrole-1,2-dicarboxylate
CID 133063086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane (CID 142523997) is tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane is CC.Cc1cn(C(=O)OC(C)(C)C)c2c(C3CCOCC3)cc(Cl)cc12.
What is the InChIKey of tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane?
The InChIKey is KQFUZSOCXDMUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO3.C2H6/c1-12-11-21(18(22)24-19(2,3)4)17-15(12)9-14(20)10-16(17)13-5-7-23-8-6-13;1-2/h9-11,13H,5-8H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane?
tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane has a molecular weight of 379.93 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane is sourced from PubChem (CID 142523997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).