tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate

C19H23Cl2N3O3 — CID 170426950

IUPACtert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(Cl)c(Cl)c2c1cc1n2CCN(C)C1=O
InChIInChI=1S/C19H23Cl2N3O3/c1-6-23(18(26)27-19(2,3)4)13-10-12(20)15(21)16-11(13)9-14-17(25)22(5)7-8-24(14)16/h9-10H,6-8H2,1-5H3
InChIKeyVTNLWMHOUWWHEE-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate

tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate (PubChem CID 170426950) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate
PubChem CID170426950
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Nametert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(Cl)c(Cl)c2c1cc1n2CCN(C)C1=O
InChIInChI=1S/C19H23Cl2N3O3/c1-6-23(18(26)27-19(2,3)4)13-10-12(20)15(21)16-11(13)9-14-17(25)22(5)7-8-24(14)16/h9-10H,6-8H2,1-5H3
InChIKeyVTNLWMHOUWWHEE-UHFFFAOYSA-N
XLogP4.80
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 11712530
[5-Chloro-1-[(4-chlorophenyl)methyl]indol-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 155568608
US11142526, Example 111
CID 137533003
(4'RS)-tert-butyl-7',2',4',9'-tetrahydro-9'-methyl-1'-oxo-spiro[piperdine-4,3'-1'H-pyrido[3,4-b]indole]-1-carboxylate
CID 45029456
4-(Aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one
CID 45029055
(4RS)-N-[(7,3,9-trimethyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carbolin-4-yl)methyl]acetamide
CID 45029457
9,11-dichloro-N,N,2-trimethyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
CID 56946187
7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 16750616
t-Butyl 2,3-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5(6h)-carboxylate
CID 155191545
ethyl 4-{[5-chloro-3-(4-chlorophenyl)-1-methyl-1H-indol-2-yl]carbonyl}piperazine-1-carboxylate
CID 25250228
1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 158840271
[5-chloro-3-(4-chlorophenyl)-1-methyl-1H-indol-2-yl][4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 25250231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate (CID 170426950) is tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc(Cl)c(Cl)c2c1cc1n2CCN(C)C1=O.
What is the InChIKey of tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate?
The InChIKey is VTNLWMHOUWWHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3/c1-6-23(18(26)27-19(2,3)4)13-10-12(20)15(21)16-11(13)9-14-17(25)22(5)7-8-24(14)16/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate?
tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate has a molecular weight of 412.32 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)-N-ethylcarbamate is sourced from PubChem (CID 170426950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).