tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C16H19ClN2O2 — CID 59428062

IUPACtert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(Cl)C(=Nc3ccccc32)C1
InChIInChI=1S/C16H19ClN2O2/c1-15(2,3)21-14(20)19-9-8-16(17)11-6-4-5-7-12(11)18-13(16)10-19/h4-7H,8-10H2,1-3H3
InChIKeyXOOWSCLFNUGNMN-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.85
Rot. Bonds

About tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 59428062) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID59428062
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Nametert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(Cl)C(=Nc3ccccc32)C1
InChIInChI=1S/C16H19ClN2O2/c1-15(2,3)21-14(20)19-9-8-16(17)11-6-4-5-7-12(11)18-13(16)10-19/h4-7H,8-10H2,1-3H3
InChIKeyXOOWSCLFNUGNMN-UHFFFAOYSA-N
XLogP3.85
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 59428062) is tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(Cl)C(=Nc3ccccc32)C1.
What is the InChIKey of tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is XOOWSCLFNUGNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-15(2,3)21-14(20)19-9-8-16(17)11-6-4-5-7-12(11)18-13(16)10-19/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 306.79 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 59428062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).