2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide

C14H18BrN3O — CID 169190055

IUPAC2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide
SMILESC[C@@]12CNCCC1N(CC(N)=O)c1c(Br)cccc12
InChIInChI=1S/C14H18BrN3O/c1-14-8-17-6-5-11(14)18(7-12(16)19)13-9(14)3-2-4-10(13)15/h2-4,11,17H,5-8H2,1H3,(H2,16,19)/t11?,14-/m0/s1
InChIKeyBZINIUFGVOFQMY-IAXJKZSUSA-N
MW324.22 g/mol
LogP1.37
Rot. Bonds2

About 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide

2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide (PubChem CID 169190055) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide
PubChem CID169190055
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide
SMILESC[C@@]12CNCCC1N(CC(N)=O)c1c(Br)cccc12
InChIInChI=1S/C14H18BrN3O/c1-14-8-17-6-5-11(14)18(7-12(16)19)13-9(14)3-2-4-10(13)15/h2-4,11,17H,5-8H2,1H3,(H2,16,19)/t11?,14-/m0/s1
InChIKeyBZINIUFGVOFQMY-IAXJKZSUSA-N
XLogP1.37
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,9b-dimethyl-5-propyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole
CID 170086750
2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide
CID 141339970
(10R)-10-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169190051
2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169080037
(10R,15S)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 178095459
10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 170086655
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
N-[(2-bromophenyl)methyl]-N-cyclopropyl-3-methylpiperidine-3-carboxamide
CID 63130915
9b-methyl-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indole
CID 146498779
3-(2-bromophenyl)-3-methylpyrrolidine
CID 62354169
ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360114
9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
CID 84729232

Frequently Asked Questions

What is the IUPAC name of 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide?
The IUPAC name of 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide (CID 169190055) is 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide.
What is the SMILES notation for 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide?
The canonical SMILES for 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide is C[C@@]12CNCCC1N(CC(N)=O)c1c(Br)cccc12.
What is the InChIKey of 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide?
The InChIKey is BZINIUFGVOFQMY-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-14-8-17-6-5-11(14)18(7-12(16)19)13-9(14)3-2-4-10(13)15/h2-4,11,17H,5-8H2,1H3,(H2,16,19)/t11?,14-/m0/s1.
What are the key properties of 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide?
2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide has a molecular weight of 324.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9bR)-6-bromo-9b-methyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetamide is sourced from PubChem (CID 169190055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).