tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate

C18H22ClNO3 — CID 51356521

IUPACtert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C(OCCCl)CC2
InChIInChI=1S/C18H22ClNO3/c1-18(2,3)23-17(21)20-13-7-5-4-6-12(13)16-14(20)8-9-15(16)22-11-10-19/h4-7,15H,8-11H2,1-3H3
InChIKeyKTCNBBUDBRNYKG-UHFFFAOYSA-N
MW335.83 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate

tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate (PubChem CID 51356521) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
PubChem CID51356521
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Nametert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C(OCCCl)CC2
InChIInChI=1S/C18H22ClNO3/c1-18(2,3)23-17(21)20-13-7-5-4-6-12(13)16-14(20)8-9-15(16)22-11-10-19/h4-7,15H,8-11H2,1-3H3
InChIKeyKTCNBBUDBRNYKG-UHFFFAOYSA-N
XLogP4.67
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate
CID 102258390
ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 10962429
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate
CID 135034622
tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 56595599
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
CID 102220754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate (CID 51356521) is tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)C(OCCCl)CC2.
What is the InChIKey of tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate?
The InChIKey is KTCNBBUDBRNYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-18(2,3)23-17(21)20-13-7-5-4-6-12(13)16-14(20)8-9-15(16)22-11-10-19/h4-7,15H,8-11H2,1-3H3.
What are the key properties of tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate?
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate has a molecular weight of 335.83 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate is sourced from PubChem (CID 51356521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).