methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate

C19H22N2O3 — CID 139512307

IUPACmethyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate
SMILESCOC(=O)CCCCCc1nccc2c1[nH]c1cc(CO)ccc12
InChIInChI=1S/C19H22N2O3/c1-24-18(23)6-4-2-3-5-16-19-15(9-10-20-16)14-8-7-13(12-22)11-17(14)21-19/h7-11,21-22H,2-6,12H2,1H3
InChIKeyACBKKCMTZBMACB-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.48
Rot. Bonds7

About methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate

methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate (PubChem CID 139512307) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate
PubChem CID139512307
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate
SMILESCOC(=O)CCCCCc1nccc2c1[nH]c1cc(CO)ccc12
InChIInChI=1S/C19H22N2O3/c1-24-18(23)6-4-2-3-5-16-19-15(9-10-20-16)14-8-7-13(12-22)11-17(14)21-19/h7-11,21-22H,2-6,12H2,1H3
InChIKeyACBKKCMTZBMACB-UHFFFAOYSA-N
XLogP3.48
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate with MolForge

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Related Compounds

methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
methyl 6-pyrimidin-4-ylhexanoate
CID 155251569
methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate
CID 172554290
methyl 3-(5H-pyrido[4,3-b]indol-8-yl)propanoate
CID 116985874
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
methyl N-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)carbamate
CID 141175145
methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
CID 62472398
methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate
CID 175944339
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527
methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate
CID 169087846
methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937357
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733

Frequently Asked Questions

What is the IUPAC name of methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate?
The IUPAC name of methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate (CID 139512307) is methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate?
The canonical SMILES for methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate is COC(=O)CCCCCc1nccc2c1[nH]c1cc(CO)ccc12.
What is the InChIKey of methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate?
The InChIKey is ACBKKCMTZBMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-18(23)6-4-2-3-5-16-19-15(9-10-20-16)14-8-7-13(12-22)11-17(14)21-19/h7-11,21-22H,2-6,12H2,1H3.
What are the key properties of methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate?
methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate has a molecular weight of 326.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate is sourced from PubChem (CID 139512307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).