3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

C30H33N3O4 — CID 70832900

IUPAC3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCCOc1ccccc1O
InChIInChI=1S/C30H33N3O4/c1-22(32-13-17-36-28-11-6-5-10-27(28)34)18-23-19-25-12-15-33(29(25)26(20-23)21-31)14-7-16-37-30(35)24-8-3-2-4-9-24/h2-6,8-11,19-20,22,32,34H,7,12-18H2,1H3/t22-/m1/s1
InChIKeyVLTMWNQKLRADCH-JOCHJYFZSA-N
MW499.61 g/mol
LogP4.47
Rot. Bonds12

About 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 70832900) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
PubChem CID70832900
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCCOc1ccccc1O
InChIInChI=1S/C30H33N3O4/c1-22(32-13-17-36-28-11-6-5-10-27(28)34)18-23-19-25-12-15-33(29(25)26(20-23)21-31)14-7-16-37-30(35)24-8-3-2-4-9-24/h2-6,8-11,19-20,22,32,34H,7,12-18H2,1H3/t22-/m1/s1
InChIKeyVLTMWNQKLRADCH-JOCHJYFZSA-N
XLogP4.47
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The IUPAC name of 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate (CID 70832900) is 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate.
What is the SMILES notation for 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The canonical SMILES for 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate is C[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCCOc1ccccc1O.
What is the InChIKey of 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The InChIKey is VLTMWNQKLRADCH-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-22(32-13-17-36-28-11-6-5-10-27(28)34)18-23-19-25-12-15-33(29(25)26(20-23)21-31)14-7-16-37-30(35)24-8-3-2-4-9-24/h2-6,8-11,19-20,22,32,34H,7,12-18H2,1H3/t22-/m1/s1.
What are the key properties of 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 499.61 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 70832900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).