methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate

C27H24N2O4 — CID 6539939

IUPACmethyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C27H24N2O4/c1-33-27(32)20-10-8-19(9-11-20)26(31)28-15-14-23-22-4-2-3-5-24(22)29(25(23)17-28)16-18-6-12-21(30)13-7-18/h2-13,30H,14-17H2,1H3
InChIKeyXEKAUCBRVSEJEG-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.38
Rot. Bonds4

About methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate

methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate (PubChem CID 6539939) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate
PubChem CID6539939
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namemethyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C27H24N2O4/c1-33-27(32)20-10-8-19(9-11-20)26(31)28-15-14-23-22-4-2-3-5-24(22)29(25(23)17-28)16-18-6-12-21(30)13-7-18/h2-13,30H,14-17H2,1H3
InChIKeyXEKAUCBRVSEJEG-UHFFFAOYSA-N
XLogP4.38
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate?
The IUPAC name of methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate (CID 6539939) is methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate?
The canonical SMILES for methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1.
What is the InChIKey of methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate?
The InChIKey is XEKAUCBRVSEJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-33-27(32)20-10-8-19(9-11-20)26(31)28-15-14-23-22-4-2-3-5-24(22)29(25(23)17-28)16-18-6-12-21(30)13-7-18/h2-13,30H,14-17H2,1H3.
What are the key properties of methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate?
methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]benzoate is sourced from PubChem (CID 6539939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).