[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate

C32H27NO5 — CID 170389022

IUPAC[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate
SMILESO=C1Cc2ccc(-c3cccc(OC(=O)C4C(c5ccccc5)C(C(O)O)[C@H]4c4ccccc4)c3)cc2N1
InChIInChI=1S/C32H27NO5/c34-26-18-23-15-14-22(17-25(23)33-26)21-12-7-13-24(16-21)38-32(37)30-27(19-8-3-1-4-9-19)29(31(35)36)28(30)20-10-5-2-6-11-20/h1-17,27-31,35-36H,18H2,(H,33,34)/t27-,28?,29?,30?/m1/s1
InChIKeyCSLZNVWASBLOCU-TWHSRUFXSA-N
MW505.57 g/mol
LogP4.88
Rot. Bonds6

About [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate

[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate (PubChem CID 170389022) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate
PubChem CID170389022
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate
SMILESO=C1Cc2ccc(-c3cccc(OC(=O)C4C(c5ccccc5)C(C(O)O)[C@H]4c4ccccc4)c3)cc2N1
InChIInChI=1S/C32H27NO5/c34-26-18-23-15-14-22(17-25(23)33-26)21-12-7-13-24(16-21)38-32(37)30-27(19-8-3-1-4-9-19)29(31(35)36)28(30)20-10-5-2-6-11-20/h1-17,27-31,35-36H,18H2,(H,33,34)/t27-,28?,29?,30?/m1/s1
InChIKeyCSLZNVWASBLOCU-TWHSRUFXSA-N
XLogP4.88
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate?
The IUPAC name of [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate (CID 170389022) is [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate.
What is the SMILES notation for [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate?
The canonical SMILES for [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate is O=C1Cc2ccc(-c3cccc(OC(=O)C4C(c5ccccc5)C(C(O)O)[C@H]4c4ccccc4)c3)cc2N1.
What is the InChIKey of [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate?
The InChIKey is CSLZNVWASBLOCU-TWHSRUFXSA-N. The full InChI is InChI=1S/C32H27NO5/c34-26-18-23-15-14-22(17-25(23)33-26)21-12-7-13-24(16-21)38-32(37)30-27(19-8-3-1-4-9-19)29(31(35)36)28(30)20-10-5-2-6-11-20/h1-17,27-31,35-36H,18H2,(H,33,34)/t27-,28?,29?,30?/m1/s1.
What are the key properties of [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate?
[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxo-1,3-dihydroindol-6-yl)phenyl] (2R)-3-(dihydroxymethyl)-2,4-diphenylcyclobutane-1-carboxylate is sourced from PubChem (CID 170389022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).