ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate

C16H20BrN3O3 — CID 59317961

IUPACethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2[C@@H](C1)c1cccc(Br)c1N2CC(N)=O
InChIInChI=1S/C16H20BrN3O3/c1-2-23-16(22)19-7-6-13-11(8-19)10-4-3-5-12(17)15(10)20(13)9-14(18)21/h3-5,11,13H,2,6-9H2,1H3,(H2,18,21)/t11-,13-/m0/s1
InChIKeyDLNYPVDXZQDBCU-AAEUAGOBSA-N
MW382.26 g/mol
LogP2.07
Rot. Bonds3

About ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate

ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 59317961) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID59317961
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Nameethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2[C@@H](C1)c1cccc(Br)c1N2CC(N)=O
InChIInChI=1S/C16H20BrN3O3/c1-2-23-16(22)19-7-6-13-11(8-19)10-4-3-5-12(17)15(10)20(13)9-14(18)21/h3-5,11,13H,2,6-9H2,1H3,(H2,18,21)/t11-,13-/m0/s1
InChIKeyDLNYPVDXZQDBCU-AAEUAGOBSA-N
XLogP2.07
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302621
ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate
CID 174266114
2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide
CID 141339970
ethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22735535
ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 20578971
ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 177128130
ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22036775
ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene
CID 177177729
ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 154942705
methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 177208120
2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
CID 102106750
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
CID 103975216

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 59317961) is ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate is CCOC(=O)N1CC[C@H]2[C@@H](C1)c1cccc(Br)c1N2CC(N)=O.
What is the InChIKey of ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is DLNYPVDXZQDBCU-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-2-23-16(22)19-7-6-13-11(8-19)10-4-3-5-12(17)15(10)20(13)9-14(18)21/h3-5,11,13H,2,6-9H2,1H3,(H2,18,21)/t11-,13-/m0/s1.
What are the key properties of ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 382.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 59317961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).