2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide

C13H16BrN3O — CID 141339970

IUPAC2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide
SMILESNC(=O)CN1c2c(Br)cccc2[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C13H16BrN3O/c14-10-3-1-2-8-9-6-16-5-4-11(9)17(13(8)10)7-12(15)18/h1-3,9,11,16H,4-7H2,(H2,15,18)/t9-,11-/m0/s1
InChIKeyUEFZXEQJPPTJAY-ONGXEEELSA-N
MW310.19 g/mol
LogP1.20
Rot. Bonds2

About 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide

2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide (PubChem CID 141339970) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide
PubChem CID141339970
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide
SMILESNC(=O)CN1c2c(Br)cccc2[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C13H16BrN3O/c14-10-3-1-2-8-9-6-16-5-4-11(9)17(13(8)10)7-12(15)18/h1-3,9,11,16H,4-7H2,(H2,15,18)/t9-,11-/m0/s1
InChIKeyUEFZXEQJPPTJAY-ONGXEEELSA-N
XLogP1.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide
CID 169190055
(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide
CID 125219355
5-ethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 146675583
5-ethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
CID 146675582
(11R,16S)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 137458700
1-(1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone
CID 146675585
1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 22036799
(11R,16S)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20576995
(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 21302497
5-(2-phenylethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 18788976
(3R)-3-(2-bromophenyl)pyrrolidine
CID 95447261

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide?
The IUPAC name of 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide (CID 141339970) is 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide.
What is the SMILES notation for 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide?
The canonical SMILES for 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide is NC(=O)CN1c2c(Br)cccc2[C@@H]2CNCC[C@@H]21.
What is the InChIKey of 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide?
The InChIKey is UEFZXEQJPPTJAY-ONGXEEELSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-10-3-1-2-8-9-6-16-5-4-11(9)17(13(8)10)7-12(15)18/h1-3,9,11,16H,4-7H2,(H2,15,18)/t9-,11-/m0/s1.
What are the key properties of 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide?
2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide has a molecular weight of 310.19 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide is sourced from PubChem (CID 141339970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).