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

C17H19Cl2N3O4 — CID 170427373

IUPAC6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2c1cc1n2CCN(C(=O)O)C1
InChIInChI=1S/C17H19Cl2N3O4/c1-17(2,3)26-15(23)20-12-7-11(18)13(19)14-10(12)6-9-8-21(16(24)25)4-5-22(9)14/h6-7H,4-5,8H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyHKWXOYIGJZWOSG-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.79
Rot. Bonds1

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

6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid (PubChem CID 170427373) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
PubChem CID170427373
Molecular FormulaC17H19Cl2N3O4
Molecular Weight400.26 g/mol
Exact Mass399.08
IUPAC Name6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2c1cc1n2CCN(C(=O)O)C1
InChIInChI=1S/C17H19Cl2N3O4/c1-17(2,3)26-15(23)20-12-7-11(18)13(19)14-10(12)6-9-8-21(16(24)25)4-5-22(9)14/h6-7H,4-5,8H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyHKWXOYIGJZWOSG-UHFFFAOYSA-N
XLogP4.79
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[[5,6-Dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 118581867
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 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate
CID 67536150
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
1,1-Dimethylethyl 4-(7-chloro-1H-indol-4-yl)-1-piperazinecarboxylate
CID 69537633
4-(5-Chloro-1H-indol-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 69537650
tert-butyl N-(6-chloro-2-iodo-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate
CID 130338320
Tert-butyl (3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate
CID 131847736
[2-Tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid
CID 138543981

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?
The IUPAC name of 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid (CID 170427373) is 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?
The canonical SMILES for 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid is CC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2c1cc1n2CCN(C(=O)O)C1.
What is the InChIKey of 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?
The InChIKey is HKWXOYIGJZWOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4/c1-17(2,3)26-15(23)20-12-7-11(18)13(19)14-10(12)6-9-8-21(16(24)25)4-5-22(9)14/h6-7H,4-5,8H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?
6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid has a molecular weight of 400.26 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid is sourced from PubChem (CID 170427373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).