4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol

C25H33N3O — CID 59368223

IUPAC4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(CCCCO)CC1
InChIInChI=1S/C25H33N3O/c1-19-5-8-24-23(17-19)22-10-13-27(12-3-4-16-29)14-11-25(22)28(24)15-9-21-7-6-20(2)26-18-21/h5-8,17-18,29H,3-4,9-16H2,1-2H3
InChIKeyPOTDVRUSEMCCFX-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.07
Rot. Bonds7

About 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol

4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol (PubChem CID 59368223) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol.

Molecular Properties

Compound Name4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol
PubChem CID59368223
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(CCCCO)CC1
InChIInChI=1S/C25H33N3O/c1-19-5-8-24-23(17-19)22-10-13-27(12-3-4-16-29)14-11-25(22)28(24)15-9-21-7-6-20(2)26-18-21/h5-8,17-18,29H,3-4,9-16H2,1-2H3
InChIKeyPOTDVRUSEMCCFX-UHFFFAOYSA-N
XLogP4.07
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141242882
8-fluoro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;dihydrochloride
CID 146061141
8-fluoro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550813
5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46208274
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338
8-chloro-5-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 123644290
9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride
CID 146061138
(1R,12S)-5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylic acid
CID 67544775
[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate
CID 53327376
7-chloro-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 68715484
1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole
CID 46218765

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol?
The IUPAC name of 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol (CID 59368223) is 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol.
What is the SMILES notation for 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol?
The canonical SMILES for 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol is Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(CCCCO)CC1.
What is the InChIKey of 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol?
The InChIKey is POTDVRUSEMCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-19-5-8-24-23(17-19)22-10-13-27(12-3-4-16-29)14-11-25(22)28(24)15-9-21-7-6-20(2)26-18-21/h5-8,17-18,29H,3-4,9-16H2,1-2H3.
What are the key properties of 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol?
4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol has a molecular weight of 391.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol is sourced from PubChem (CID 59368223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).