tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate

C20H26BrN3O3 — CID 137385794

IUPACtert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate
SMILESCN(C)C(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26BrN3O3/c1-20(2,3)27-19(26)23-16-9-11(18(25)24(4)5)8-14-13-10-12(21)6-7-15(13)22-17(14)16/h6-7,10-11,16,22H,8-9H2,1-5H3,(H,23,26)
InChIKeyFGNDLLWNYQBVIM-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate

tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate (PubChem CID 137385794) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate
PubChem CID137385794
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Nametert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate
SMILESCN(C)C(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26BrN3O3/c1-20(2,3)27-19(26)23-16-9-11(18(25)24(4)5)8-14-13-10-12(21)6-7-15(13)22-17(14)16/h6-7,10-11,16,22H,8-9H2,1-5H3,(H,23,26)
InChIKeyFGNDLLWNYQBVIM-UHFFFAOYSA-N
XLogP4.15
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-(6-bromo-3-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate;dihydrochloride
CID 158313445
bis(1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate;ethyl 6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
CID 159671363
1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid
CID 153493826
ethyl 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
CID 137374093
CID 161314861
CID 161314861
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
tert-butyl N-[(1R,2S,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124648941
tert-butyl N-[(1S,2R,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124705769
tert-butyl N-[7-bromo-4-(oxomethylidene)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 176535961
tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 130950969
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate?
The IUPAC name of tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate (CID 137385794) is tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate is CN(C)C(=O)C1Cc2c([nH]c3ccc(Br)cc23)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate?
The InChIKey is FGNDLLWNYQBVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-20(2,3)27-19(26)23-16-9-11(18(25)24(4)5)8-14-13-10-12(21)6-7-15(13)22-17(14)16/h6-7,10-11,16,22H,8-9H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate?
tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate has a molecular weight of 436.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate is sourced from PubChem (CID 137385794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).