3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol

C21H32N2O2 — CID 611941

IUPAC3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol
SMILESCCC(C)C(CCO)CC1c2[nH]c3ccc(OC)cc3c2CCN1C
InChIInChI=1S/C21H32N2O2/c1-5-14(2)15(9-11-24)12-20-21-17(8-10-23(20)3)18-13-16(25-4)6-7-19(18)22-21/h6-7,13-15,20,22,24H,5,8-12H2,1-4H3
InChIKeyHIFLNJJPRCMCBK-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.14
Rot. Bonds7

About 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol

3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol (PubChem CID 611941) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol.

Molecular Properties

Compound Name3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol
PubChem CID611941
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol
SMILESCCC(C)C(CCO)CC1c2[nH]c3ccc(OC)cc3c2CCN1C
InChIInChI=1S/C21H32N2O2/c1-5-14(2)15(9-11-24)12-20-21-17(8-10-23(20)3)18-13-16(25-4)6-7-19(18)22-21/h6-7,13-15,20,22,24H,5,8-12H2,1-4H3
InChIKeyHIFLNJJPRCMCBK-UHFFFAOYSA-N
XLogP4.14
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol
CID 14488051
(1R)-1-ethyl-6-methoxy-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567703
(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168957107
(2,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methanamine
CID 82391010
ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 146507209
7-methoxy-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872491
1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one
CID 3814982
(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802692
(1R,15S,17S)-7-methoxy-16-propan-2-yl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene
CID 172506186
(6-ethyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methanamine
CID 82386113
(1S)-6-methoxy-2-propyl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802694
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol?
The IUPAC name of 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol (CID 611941) is 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol.
What is the SMILES notation for 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol?
The canonical SMILES for 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol is CCC(C)C(CCO)CC1c2[nH]c3ccc(OC)cc3c2CCN1C.
What is the InChIKey of 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol?
The InChIKey is HIFLNJJPRCMCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-5-14(2)15(9-11-24)12-20-21-17(8-10-23(20)3)18-13-16(25-4)6-7-19(18)22-21/h6-7,13-15,20,22,24H,5,8-12H2,1-4H3.
What are the key properties of 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol?
3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol has a molecular weight of 344.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol is sourced from PubChem (CID 611941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).