methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate

C24H26N2O3 — CID 175679386

IUPACmethyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate
SMILESCOC(=O)CCCCn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C24H26N2O3/c1-29-23(27)13-7-8-15-26-21-12-6-5-11-19(21)20-17-25(16-14-22(20)26)24(28)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3
InChIKeyGLWSSDMHUXQUGD-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.18
Rot. Bonds6

About methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate

methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate (PubChem CID 175679386) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate
PubChem CID175679386
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Namemethyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate
SMILESCOC(=O)CCCCn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C24H26N2O3/c1-29-23(27)13-7-8-15-26-21-12-6-5-11-19(21)20-17-25(16-14-22(20)26)24(28)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3
InChIKeyGLWSSDMHUXQUGD-UHFFFAOYSA-N
XLogP4.18
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate?
The IUPAC name of methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate (CID 175679386) is methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate.
What is the SMILES notation for methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate?
The canonical SMILES for methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate is COC(=O)CCCCn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2.
What is the InChIKey of methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate?
The InChIKey is GLWSSDMHUXQUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-29-23(27)13-7-8-15-26-21-12-6-5-11-19(21)20-17-25(16-14-22(20)26)24(28)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3.
What are the key properties of methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate?
methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate has a molecular weight of 390.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate is sourced from PubChem (CID 175679386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).