tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate

C18H20Cl2IN3O3 — CID 170427282

IUPACtert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
SMILESCC(=O)N1CCn2c(c(I)c3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H20Cl2IN3O3/c1-9(25)23-5-6-24-12(8-23)15(21)13-11(7-10(19)14(20)16(13)24)22-17(26)27-18(2,3)4/h7H,5-6,8H2,1-4H3,(H,22,26)
InChIKeyUCYXTPBWGGHZCI-UHFFFAOYSA-N
MW524.19 g/mol
LogP5.26
Rot. Bonds1

About tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate

tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate (PubChem CID 170427282) has the molecular formula C18H20Cl2IN3O3 and a molecular weight of 524.19 g/mol. Its IUPAC name is tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
PubChem CID170427282
Molecular FormulaC18H20Cl2IN3O3
Molecular Weight524.19 g/mol
Exact Mass522.99
IUPAC Nametert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
SMILESCC(=O)N1CCn2c(c(I)c3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H20Cl2IN3O3/c1-9(25)23-5-6-24-12(8-23)15(21)13-11(7-10(19)14(20)16(13)24)22-17(26)27-18(2,3)4/h7H,5-6,8H2,1-4H3,(H,22,26)
InChIKeyUCYXTPBWGGHZCI-UHFFFAOYSA-N
XLogP5.26
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.19
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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-(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 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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate?
The IUPAC name of tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate (CID 170427282) is tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate is CC(=O)N1CCn2c(c(I)c3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate?
The InChIKey is UCYXTPBWGGHZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2IN3O3/c1-9(25)23-5-6-24-12(8-23)15(21)13-11(7-10(19)14(20)16(13)24)22-17(26)27-18(2,3)4/h7H,5-6,8H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate?
tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate has a molecular weight of 524.19 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate is sourced from PubChem (CID 170427282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).