benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate

C25H20N2O2 — CID 174713137

IUPACbenzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(C2=NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C25H20N2O2/c28-25(29-16-17-6-2-1-3-7-17)19-12-10-18(11-13-19)23-24-21(14-15-26-23)20-8-4-5-9-22(20)27-24/h1-13,27H,14-16H2
InChIKeyRRWGVRHAHMNTNG-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.92
Rot. Bonds4

About benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate

benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate (PubChem CID 174713137) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate
PubChem CID174713137
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Namebenzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(C2=NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C25H20N2O2/c28-25(29-16-17-6-2-1-3-7-17)19-12-10-18(11-13-19)23-24-21(14-15-26-23)20-8-4-5-9-22(20)27-24/h1-13,27H,14-16H2
InChIKeyRRWGVRHAHMNTNG-UHFFFAOYSA-N
XLogP4.92
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 132837986
1-(4-chlorophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11242982
1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11426319
benzyl benzoate
CID 2345
benzyl 4-(1H-imidazol-5-yl)benzoate
CID 143490963
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-bromobenzoate
CID 603177
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate?
The IUPAC name of benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate (CID 174713137) is benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate.
What is the SMILES notation for benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate?
The canonical SMILES for benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate is O=C(OCc1ccccc1)c1ccc(C2=NCCc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate?
The InChIKey is RRWGVRHAHMNTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c28-25(29-16-17-6-2-1-3-7-17)19-12-10-18(11-13-19)23-24-21(14-15-26-23)20-8-4-5-9-22(20)27-24/h1-13,27H,14-16H2.
What are the key properties of benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate?
benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate has a molecular weight of 380.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate is sourced from PubChem (CID 174713137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).