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

C17H19BrN2O2 — CID 51125184

IUPAC1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C17H19BrN2O2/c18-14-3-1-2-12-13-8-20(7-6-15(13)19-17(12)14)16(21)10-22-9-11-4-5-11/h1-3,11,19H,4-10H2
InChIKeyHBVUSQMPDUDLQS-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.24
Rot. Bonds4

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

1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone (PubChem CID 51125184) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone
PubChem CID51125184
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C17H19BrN2O2/c18-14-3-1-2-12-13-8-20(7-6-15(13)19-17(12)14)16(21)10-22-9-11-4-5-11/h1-3,11,19H,4-10H2
InChIKeyHBVUSQMPDUDLQS-UHFFFAOYSA-N
XLogP3.24
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.24
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

1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 127252975
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42568678
2-[[(3R)-oxolan-3-yl]methoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 95349103
6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 75416966
(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
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3,3-dimethylbutan-1-one
CID 110667927
2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 37026013
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenoxy)ethanone
CID 110667941
cyclopropyl-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 110667876
2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile
CID 71205643
(5S)-5-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97119685

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone (CID 51125184) is 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone is O=C(COCC1CC1)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-(cyclopropylmethoxy)ethanone?
The InChIKey is HBVUSQMPDUDLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c18-14-3-1-2-12-13-8-20(7-6-15(13)19-17(12)14)16(21)10-22-9-11-4-5-11/h1-3,11,19H,4-10H2.
What are the key properties of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone?
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone has a molecular weight of 363.26 g/mol, XLogP of 3.24, 4 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-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 51125184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).