(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid

C14H12Cl2IN3O3 — CID 170426928

IUPAC(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid
SMILESCC(=O)N1CCn2c(c(I)c3c(NC(=O)O)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C14H12Cl2IN3O3/c1-6(21)19-2-3-20-9(5-19)12(17)10-8(18-14(22)23)4-7(15)11(16)13(10)20/h4,18H,2-3,5H2,1H3,(H,22,23)
InChIKeyASXJSFIJTXPUHP-UHFFFAOYSA-N
MW468.08 g/mol
LogP4.00
Rot. Bonds1

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

(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid (PubChem CID 170426928) has the molecular formula C14H12Cl2IN3O3 and a molecular weight of 468.08 g/mol. Its IUPAC name is (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid.

Molecular Properties

Compound Name(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid
PubChem CID170426928
Molecular FormulaC14H12Cl2IN3O3
Molecular Weight468.08 g/mol
Exact Mass466.93
IUPAC Name(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid
SMILESCC(=O)N1CCn2c(c(I)c3c(NC(=O)O)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C14H12Cl2IN3O3/c1-6(21)19-2-3-20-9(5-19)12(17)10-8(18-14(22)23)4-7(15)11(16)13(10)20/h4,18H,2-3,5H2,1H3,(H,22,23)
InChIKeyASXJSFIJTXPUHP-UHFFFAOYSA-N
XLogP4.00
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.08
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
2-(7,8-Dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 68506683
2-(7,8-Dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid
CID 68506684
[2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]carbamic acid
CID 170169545
[2-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid
CID 170169546
[2-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]carbamic acid
CID 170169731
tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
CID 170426650
N-(3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl)acetamide
CID 170426672
[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid
CID 170426713
tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
CID 170426759
6,7-dichloro-10-iodo-2,4-dihydro-1H-pyrazino[1,2-a]indol-3-one
CID 170426906
6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 170426913

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid?
The IUPAC name of (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid (CID 170426928) is (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid.
What is the SMILES notation for (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid?
The canonical SMILES for (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid is CC(=O)N1CCn2c(c(I)c3c(NC(=O)O)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid?
The InChIKey is ASXJSFIJTXPUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2IN3O3/c1-6(21)19-2-3-20-9(5-19)12(17)10-8(18-14(22)23)4-7(15)11(16)13(10)20/h4,18H,2-3,5H2,1H3,(H,22,23).
What are the key properties of (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid?
(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid has a molecular weight of 468.08 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamic acid is sourced from PubChem (CID 170426928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).