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

C21H27Cl2N3O4 — CID 170427407

IUPACtert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2c1cc1n2CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H27Cl2N3O4/c1-20(2,3)29-18(27)24-15-10-14(22)16(23)17-13(15)9-12-11-25(7-8-26(12)17)19(28)30-21(4,5)6/h9-10H,7-8,11H2,1-6H3,(H,24,27)
InChIKeyLYUATCADMGXLAW-UHFFFAOYSA-N
MW456.37 g/mol
LogP6.05
Rot. Bonds1

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

tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 170427407) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID170427407
Molecular FormulaC21H27Cl2N3O4
Molecular Weight456.37 g/mol
Exact Mass455.14
IUPAC Nametert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2c1cc1n2CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H27Cl2N3O4/c1-20(2,3)29-18(27)24-15-10-14(22)16(23)17-13(15)9-12-11-25(7-8-26(12)17)19(28)30-21(4,5)6/h9-10H,7-8,11H2,1-6H3,(H,24,27)
InChIKeyLYUATCADMGXLAW-UHFFFAOYSA-N
XLogP6.05
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

US11142526, Example 112
CID 137533172
1-[[5,6-Dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 118581867
tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 135087177
1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 158840273
tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396590
tert-Butyl 8,9-dichloro-6-(3-phenylpropyl)-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396651
tert-butyl 8,9-dichloro-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396667
Tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate
CID 67536150
tert-butyl 6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxylate
CID 68760885
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
1,1-Dimethylethyl 4-(6-chloro-1H-indol-4-yl)-1-piperazinecarboxylate
CID 69537626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 170427407) is tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2c1cc1n2CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is LYUATCADMGXLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-20(2,3)29-18(27)24-15-10-14(22)16(23)17-13(15)9-12-11-25(7-8-26(12)17)19(28)30-21(4,5)6/h9-10H,7-8,11H2,1-6H3,(H,24,27).
What are the key properties of tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 456.37 g/mol, XLogP of 6.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 170427407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).