propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C16H19BrN2O2 — CID 138731268

IUPACpropan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)OC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1C
InChIInChI=1S/C16H19BrN2O2/c1-9(2)21-16(20)19-7-6-12-13-8-11(17)4-5-14(13)18-15(12)10(19)3/h4-5,8-10,18H,6-7H2,1-3H3
InChIKeyMSQIBRYMUUUAAJ-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.39
Rot. Bonds1

About propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 138731268) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID138731268
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Namepropan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)OC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1C
InChIInChI=1S/C16H19BrN2O2/c1-9(2)21-16(20)19-7-6-12-13-8-11(17)4-5-14(13)18-15(12)10(19)3/h4-5,8-10,18H,6-7H2,1-3H3
InChIKeyMSQIBRYMUUUAAJ-UHFFFAOYSA-N
XLogP4.39
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone
CID 71558820
1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone
CID 71558670
(3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 71519501
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-propan-2-ylurea;hydrochloride
CID 11474671
3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 59421552
6-bromo-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 3414756
3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 59597091
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea
CID 94639268
ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312846
6-bromo-N-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 142505549

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 138731268) is propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1C.
What is the InChIKey of propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is MSQIBRYMUUUAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-9(2)21-16(20)19-7-6-12-13-8-11(17)4-5-14(13)18-15(12)10(19)3/h4-5,8-10,18H,6-7H2,1-3H3.
What are the key properties of propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 351.24 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 138731268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).