benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate

C19H19NO3 — CID 87120677

IUPACbenzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate
SMILESO=Cc1ccc2c(c1)CCN2CCC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO3/c21-13-16-6-7-18-17(12-16)8-10-20(18)11-9-19(22)23-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyGHUAGPMJDOLZGA-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.00
Rot. Bonds6

About benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate

benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate (PubChem CID 87120677) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate
PubChem CID87120677
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate
SMILESO=Cc1ccc2c(c1)CCN2CCC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO3/c21-13-16-6-7-18-17(12-16)8-10-20(18)11-9-19(22)23-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyGHUAGPMJDOLZGA-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 156875495
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CID 67570499
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
benzyl 3-cyanopropanoate
CID 14568318
(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
CID 118103243
dibenzyl 4-oxoheptanedioate
CID 14639376
3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70979179
1,3-bis(2,3-dihydroindol-1-yl)propan-1-one
CID 109034718
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 135350418
benzyl 2-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]acetate
CID 30581650
benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate
CID 175901169
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate?
The IUPAC name of benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate (CID 87120677) is benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate.
What is the SMILES notation for benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate?
The canonical SMILES for benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate is O=Cc1ccc2c(c1)CCN2CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate?
The InChIKey is GHUAGPMJDOLZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-13-16-6-7-18-17(12-16)8-10-20(18)11-9-19(22)23-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2.
What are the key properties of benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate?
benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate has a molecular weight of 309.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate is sourced from PubChem (CID 87120677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).