tert-butyl 6,7-dichloro-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C21H26Cl2IN3O4 — CID 170427862

IUPACtert-butyl 6,7-dichloro-10-iodo-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)c2c1c(I)c1n2CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H26Cl2IN3O4/c1-20(2,3)30-18(28)25-12-9-11(22)15(23)17-14(12)16(24)13-10-26(7-8-27(13)17)19(29)31-21(4,5)6/h9H,7-8,10H2,1-6H3,(H,25,28)
InChIKeyVRVHHWQIVSWEIK-UHFFFAOYSA-N
MW582.27 g/mol
LogP6.65
Rot. Bonds1

About tert-butyl 6,7-dichloro-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

tert-butyl 6,7-dichloro-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 170427862) has the molecular formula C21H26Cl2IN3O4 and a molecular weight of 582.27 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-10-iodo-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-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID170427862
Molecular FormulaC21H26Cl2IN3O4
Molecular Weight582.27 g/mol
Exact Mass581.03
IUPAC Nametert-butyl 6,7-dichloro-10-iodo-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)c2c1c(I)c1n2CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H26Cl2IN3O4/c1-20(2,3)30-18(28)25-12-9-11(22)15(23)17-14(12)16(24)13-10-26(7-8-27(13)17)19(29)31-21(4,5)6/h9H,7-8,10H2,1-6H3,(H,25,28)
InChIKeyVRVHHWQIVSWEIK-UHFFFAOYSA-N
XLogP6.65
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.27
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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
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-[2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]carbamate
CID 169197108
tert-butyl N-[2-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]carbamate
CID 169197349
tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate
CID 169197393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-10-iodo-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-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 170427862) is tert-butyl 6,7-dichloro-10-iodo-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-10-iodo-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-10-iodo-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)c2c1c(I)c1n2CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6,7-dichloro-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is VRVHHWQIVSWEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2IN3O4/c1-20(2,3)30-18(28)25-12-9-11(22)15(23)17-14(12)16(24)13-10-26(7-8-27(13)17)19(29)31-21(4,5)6/h9H,7-8,10H2,1-6H3,(H,25,28).
What are the key properties of tert-butyl 6,7-dichloro-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 6,7-dichloro-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 582.27 g/mol, XLogP of 6.65, 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-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 170427862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).