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

C18H21Cl2N3O3 — CID 170426650

IUPACtert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
SMILESCCN1CCn2c(cc3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C18H21Cl2N3O3/c1-5-22-6-7-23-13(16(22)24)8-10-12(9-11(19)14(20)15(10)23)21-17(25)26-18(2,3)4/h8-9H,5-7H2,1-4H3,(H,21,25)
InChIKeyGZRHBGBVPZWECE-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.77
Rot. Bonds2

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

tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate (PubChem CID 170426650) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
PubChem CID170426650
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Nametert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
SMILESCCN1CCn2c(cc3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C18H21Cl2N3O3/c1-5-22-6-7-23-13(16(22)24)8-10-12(9-11(19)14(20)15(10)23)21-17(25)26-18(2,3)4/h8-9H,5-7H2,1-4H3,(H,21,25)
InChIKeyGZRHBGBVPZWECE-UHFFFAOYSA-N
XLogP4.77
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate with MolForge

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Related Compounds

Bauerine C
CID 189883
1-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]piperidine-4-carboxamide
CID 4619062
(4,5-dichloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 11066922
5,6-dichloro-N-(4-methylcyclohexyl)-1H-indole-2-carboxamide
CID 72711186
6,7-dichloro-N-(4-methylcyclohexyl)-1H-indole-2-carboxamide
CID 72711188
ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 4902674
7,8-Dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
CID 45029057
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
7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 16750616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate?
The IUPAC name of tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate (CID 170426650) is tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate?
The canonical SMILES for tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate is CCN1CCn2c(cc3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1=O.
What is the InChIKey of tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate?
The InChIKey is GZRHBGBVPZWECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-5-22-6-7-23-13(16(22)24)8-10-12(9-11(19)14(20)15(10)23)21-17(25)26-18(2,3)4/h8-9H,5-7H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate?
tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate has a molecular weight of 398.29 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate is sourced from PubChem (CID 170426650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).