tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C16H19ClN2O2 — CID 164947088

IUPACtert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3cc(Cl)ccc32)C1
InChIInChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)18-6-7-19-13(10-18)9-11-8-12(17)4-5-14(11)19/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyAALZIUGANRNTTN-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.05
Rot. Bonds

About tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 164947088) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID164947088
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Nametert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3cc(Cl)ccc32)C1
InChIInChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)18-6-7-19-13(10-18)9-11-8-12(17)4-5-14(11)19/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyAALZIUGANRNTTN-UHFFFAOYSA-N
XLogP4.05
TPSA34.47 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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-1H,2H,3H,4H-pyrazino[1,2-a]indole
CID 14595512
2-[5-Chloro-2-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)indol-1-yl]acetic acid
CID 57505279
1-[4-(Cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one
CID 66741877
methyl [(5-chloro-1H-indol-2-yl)methyl]carbamate
CID 1245948
N-[(6-chloro-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]acetamide
CID 10827392
8-Chloro-10-methyl-1,2,3,4-tetrahydro-pyrazino[1,2-a]indole
CID 14595518
1-{[1-(3-chlorobenzyl)-1H-indol-2-yl]methyl}-N-(3-methoxypropyl)-4-piperidinecarboxamide
CID 16033151
4-(1-benzyl-5-chloro-2-methyl-1H-indol-3-yl)-1-morpholinobutan-1-one
CID 25031764
3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-1-(4-isopropyl-piperazin-1-yl)-propan-1-one
CID 44333821
Cyclohexanecarboxylic acid (5-chloro-1-methyl-1H-indol-2-ylmethyl)-amide
CID 6498761
US11142526, Example 55
CID 137532988
US11142526, Example 48
CID 137533061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 164947088) is tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCn2c(cc3cc(Cl)ccc32)C1.
What is the InChIKey of tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is AALZIUGANRNTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)18-6-7-19-13(10-18)9-11-8-12(17)4-5-14(11)19/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 306.79 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 164947088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).