1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone

C19H20BrN3O — CID 127252975

IUPAC1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
SMILESCc1ccc(C)n1CC(=O)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C19H20BrN3O/c1-12-6-7-13(2)23(12)11-18(24)22-9-8-17-15(10-22)14-4-3-5-16(20)19(14)21-17/h3-7,21H,8-11H2,1-2H3
InChIKeyGCXRAKUWWJDCQX-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.93
Rot. Bonds2

About 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone

1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone (PubChem CID 127252975) has the molecular formula C19H20BrN3O and a molecular weight of 386.29 g/mol. Its IUPAC name is 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
PubChem CID127252975
Molecular FormulaC19H20BrN3O
Molecular Weight386.29 g/mol
Exact Mass385.08
IUPAC Name1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
SMILESCc1ccc(C)n1CC(=O)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C19H20BrN3O/c1-12-6-7-13(2)23(12)11-18(24)22-9-8-17-15(10-22)14-4-3-5-16(20)19(14)21-17/h3-7,21H,8-11H2,1-2H3
InChIKeyGCXRAKUWWJDCQX-UHFFFAOYSA-N
XLogP3.93
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.93
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

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CID 42568678
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CID 51125184
(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone
CID 56763650
(2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one
CID 125434025
6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 75416966
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3,3-dimethylbutan-1-one
CID 110667927
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CID 10467319
(5S)-5-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97119685
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone
CID 110667941
3-ethyl-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazoline-2,4-dione
CID 42330544
4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 46972552
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone?
The IUPAC name of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone (CID 127252975) is 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone?
The canonical SMILES for 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone is Cc1ccc(C)n1CC(=O)N1CCc2[nH]c3c(Br)cccc3c2C1.
What is the InChIKey of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone?
The InChIKey is GCXRAKUWWJDCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O/c1-12-6-7-13(2)23(12)11-18(24)22-9-8-17-15(10-22)14-4-3-5-16(20)19(14)21-17/h3-7,21H,8-11H2,1-2H3.
What are the key properties of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone?
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone has a molecular weight of 386.29 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone is sourced from PubChem (CID 127252975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).