1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole

C22H27N3 — CID 90824292

IUPAC1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCCCCC1NCCc2c1c1ccccc1n2CCc1ccccn1
InChIInChI=1S/C22H27N3/c1-2-3-10-19-22-18-9-4-5-11-20(18)25(21(22)12-15-24-19)16-13-17-8-6-7-14-23-17/h4-9,11,14,19,24H,2-3,10,12-13,15-16H2,1H3
InChIKeyTWTPVTOIWQLAEE-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.66
Rot. Bonds6

About 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole

1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 90824292) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID90824292
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCCCCC1NCCc2c1c1ccccc1n2CCc1ccccn1
InChIInChI=1S/C22H27N3/c1-2-3-10-19-22-18-9-4-5-11-20(18)25(21(22)12-15-24-19)16-13-17-8-6-7-14-23-17/h4-9,11,14,19,24H,2-3,10,12-13,15-16H2,1H3
InChIKeyTWTPVTOIWQLAEE-UHFFFAOYSA-N
XLogP4.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-ethyl-1,2-dimethyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759164
8-fluoro-3-methyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 142759095
chromium;2-pentylpyridine;hydrochloride
CID 175220071
5-heptyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 66614798
2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonitrile
CID 54585848
2-undecylpyridine
CID 66882765
2-tetradecylpyridine;hydrochloride
CID 45489746
2-hexadecylpyridine;hydrate
CID 141211108
9-fluoro-2-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147068
1-propyl-3-(2-pyridin-2-ylethyl)pyrimidine-2,4-dione
CID 63812391
azanium;2-tetradecylpyridine;bromide
CID 157411341
6-chloro-1,2,3-trimethyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759453

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 90824292) is 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole is CCCCC1NCCc2c1c1ccccc1n2CCc1ccccn1.
What is the InChIKey of 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is TWTPVTOIWQLAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-2-3-10-19-22-18-9-4-5-11-20(18)25(21(22)12-15-24-19)16-13-17-8-6-7-14-23-17/h4-9,11,14,19,24H,2-3,10,12-13,15-16H2,1H3.
What are the key properties of 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 333.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 90824292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).