tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C23H28Cl2N4O4 — CID 170427037

IUPACtert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3c(N(CC#N)C(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C23H28Cl2N4O4/c1-22(2,3)32-20(30)27-9-10-28-14(13-27)11-15-17(12-16(24)18(25)19(15)28)29(8-7-26)21(31)33-23(4,5)6/h11-12H,8-10,13H2,1-6H3
InChIKeyHGQKJARRHBQTCE-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.96
Rot. Bonds2

About tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 170427037) has the molecular formula C23H28Cl2N4O4 and a molecular weight of 495.41 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID170427037
Molecular FormulaC23H28Cl2N4O4
Molecular Weight495.41 g/mol
Exact Mass494.15
IUPAC Nametert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3c(N(CC#N)C(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C23H28Cl2N4O4/c1-22(2,3)32-20(30)27-9-10-28-14(13-27)11-15-17(12-16(24)18(25)19(15)28)29(8-7-26)21(31)33-23(4,5)6/h11-12H,8-10,13H2,1-6H3
InChIKeyHGQKJARRHBQTCE-UHFFFAOYSA-N
XLogP5.96
TPSA87.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate
CID 139439687
tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 135087177
tert-Butyl 8,9-dichloro-6-(3-phenylpropyl)-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396651
1-Boc-5,6-Dichloro-1H-indole
CID 45789932
Tert-butyl 3-[6-chloro-1-(cyanomethyl)indol-2-yl]piperidine-1-carboxylate
CID 67536606
6,7-Dichloro-5-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69192137
6,7-Dichloro-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69192329
tert-butyl 8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 164947088
Tert-butyl 6,7-dichloro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 167203083
Tert-butyl 6,7-dichloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 167203202
Tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 167203209
tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
CID 170426650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 170427037) is tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCn2c(cc3c(N(CC#N)C(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is HGQKJARRHBQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O4/c1-22(2,3)32-20(30)27-9-10-28-14(13-27)11-15-17(12-16(24)18(25)19(15)28)29(8-7-26)21(31)33-23(4,5)6/h11-12H,8-10,13H2,1-6H3.
What are the key properties of tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 495.41 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 170427037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).