tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate

C21H26BrN3O2 — CID 75240537

IUPACtert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1nccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C21H26BrN3O2/c1-12(2)10-17(25-20(26)27-21(3,4)5)19-18-15(8-9-23-19)14-7-6-13(22)11-16(14)24-18/h6-9,11-12,17,24H,10H2,1-5H3,(H,25,26)
InChIKeyDYUDABLPPIFAND-UHFFFAOYSA-N
MW432.36 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate

tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate (PubChem CID 75240537) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate
PubChem CID75240537
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Nametert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1nccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C21H26BrN3O2/c1-12(2)10-17(25-20(26)27-21(3,4)5)19-18-15(8-9-23-19)14-7-6-13(22)11-16(14)24-18/h6-9,11-12,17,24H,10H2,1-5H3,(H,25,26)
InChIKeyDYUDABLPPIFAND-UHFFFAOYSA-N
XLogP6.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate 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

tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
CID 10091617
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622
tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
CID 86699027
tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 123459257
tert-butyl N-[1-[5-(bromomethyl)-1,2-oxazol-3-yl]-3-methylbutyl]carbamate
CID 20610322
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-(7-bromoquinolin-4-yl)carbamate
CID 71742953
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate (CID 75240537) is tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)c1nccc2c1[nH]c1cc(Br)ccc12.
What is the InChIKey of tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate?
The InChIKey is DYUDABLPPIFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-12(2)10-17(25-20(26)27-21(3,4)5)19-18-15(8-9-23-19)14-7-6-13(22)11-16(14)24-18/h6-9,11-12,17,24H,10H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate?
tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate has a molecular weight of 432.36 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate is sourced from PubChem (CID 75240537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).