6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid

C12H9Cl2IN2O2 — CID 170426913

IUPAC6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
SMILESO=C(O)N1CCn2c(c(I)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C12H9Cl2IN2O2/c13-7-2-1-6-10(15)8-5-16(12(18)19)3-4-17(8)11(6)9(7)14/h1-2H,3-5H2,(H,18,19)
InChIKeyYYKPUJCTHJFELB-UHFFFAOYSA-N
MW411.03 g/mol
LogP4.05
Rot. Bonds

About 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid

6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid (PubChem CID 170426913) has the molecular formula C12H9Cl2IN2O2 and a molecular weight of 411.03 g/mol. Its IUPAC name is 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
PubChem CID170426913
Molecular FormulaC12H9Cl2IN2O2
Molecular Weight411.03 g/mol
Exact Mass409.91
IUPAC Name6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
SMILESO=C(O)N1CCn2c(c(I)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C12H9Cl2IN2O2/c13-7-2-1-6-10(15)8-5-16(12(18)19)3-4-17(8)11(6)9(7)14/h1-2H,3-5H2,(H,18,19)
InChIKeyYYKPUJCTHJFELB-UHFFFAOYSA-N
XLogP4.05
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
CID 139388498
6,7-Dichloro-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 16064377
6,7-Dichloro-1-(3-iodopropyl)-2-methylindole
CID 21884284
6,7-Dichloro-4-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indole;hydrochloride
CID 22338093
6,7-Dichloro-4-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 22338094
(4R)-6,7-dichloro-4-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indole;hydrochloride
CID 68889184
(4R)-6,7-dichloro-4-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 68889185
6,7-Dichloro-5-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69192137
5,6-Dichloroindole-1-carboxylic acid
CID 69269176
7-Chloro-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid
CID 69421585
7,8-Dichloro-6-(2-hydroxyethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid
CID 69793351
(3-Chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamic acid
CID 121468844

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?
The IUPAC name of 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid (CID 170426913) is 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?
The canonical SMILES for 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid is O=C(O)N1CCn2c(c(I)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?
The InChIKey is YYKPUJCTHJFELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2IN2O2/c13-7-2-1-6-10(15)8-5-16(12(18)19)3-4-17(8)11(6)9(7)14/h1-2H,3-5H2,(H,18,19).
What are the key properties of 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?
6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid has a molecular weight of 411.03 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid is sourced from PubChem (CID 170426913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).