[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate

C26H20N2O3 — CID 5330553

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C26H20N2O3/c29-25(13-10-17-6-2-1-3-7-17)31-20-11-12-22-19(14-20)16-24(28-22)26(30)23-15-18-8-4-5-9-21(18)27-23/h1-9,11-12,14-16,27-28H,10,13H2
InChIKeyAGAXSGXJCXSDEI-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.42
Rot. Bonds6

About [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate (PubChem CID 5330553) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate
PubChem CID5330553
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C26H20N2O3/c29-25(13-10-17-6-2-1-3-7-17)31-20-11-12-22-19(14-20)16-24(28-22)26(30)23-15-18-8-4-5-9-21(18)27-23/h1-9,11-12,14-16,27-28H,10,13H2
InChIKeyAGAXSGXJCXSDEI-UHFFFAOYSA-N
XLogP5.42
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 11698527
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylprop-2-enoate
CID 78386718
(6-methyl-1H-indol-2-yl)-(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 11625102
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
[5-(cyclohexylmethoxy)-1H-indol-2-yl]-(1H-indol-2-yl)methanone
CID 5330542
[3-(5-methoxy-1H-indole-2-carbonyl)phenyl] 3-hydroxypropanoate
CID 59088764
[3-(5-methoxy-1H-indole-2-carbonyl)phenyl] butanoate
CID 11142302
chloro 1H-indole-2-carboxylate
CID 68813525
2-hydroxy-1-(5-phenylmethoxy-1H-indol-2-yl)ethanone
CID 172736590
N'-(2-phenylethyl)-1H-indole-2-carbohydrazide
CID 155552578
2,5-bis(1H-indole-2-carbonyl)terephthalic acid
CID 70529357

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate (CID 5330553) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate is O=C(CCc1ccccc1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate?
The InChIKey is AGAXSGXJCXSDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c29-25(13-10-17-6-2-1-3-7-17)31-20-11-12-22-19(14-20)16-24(28-22)26(30)23-15-18-8-4-5-9-21(18)27-23/h1-9,11-12,14-16,27-28H,10,13H2.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate has a molecular weight of 408.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate is sourced from PubChem (CID 5330553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).