phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate

C50H38N2O2 — CID 163839127

IUPACphenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
SMILESO=C(CC[C@]1(C[C@]2(CCc3ccccc3)c3ccccc3-c3nc4ccccc4cc32)c2ccccc2-c2nc3ccccc3cc21)Oc1ccccc1
InChIInChI=1S/C50H38N2O2/c53-46(54-37-19-5-2-6-20-37)28-30-50(41-24-12-10-22-39(41)48-43(50)32-36-18-8-14-26-45(36)52-48)33-49(29-27-34-15-3-1-4-16-34)40-23-11-9-21-38(40)47-42(49)31-35-17-7-13-25-44(35)51-47/h1-26,31-32H,27-30,33H2/t49-,50+/m1/s1
InChIKeyYWRLYEUXMVPEKM-DJBVYZKNSA-N
MW698.87 g/mol
LogP11.42
Rot. Bonds9

About phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate

phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate (PubChem CID 163839127) has the molecular formula C50H38N2O2 and a molecular weight of 698.87 g/mol. Its IUPAC name is phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate.

Molecular Properties

Compound Namephenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
PubChem CID163839127
Molecular FormulaC50H38N2O2
Molecular Weight698.87 g/mol
Exact Mass698.29
IUPAC Namephenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
SMILESO=C(CC[C@]1(C[C@]2(CCc3ccccc3)c3ccccc3-c3nc4ccccc4cc32)c2ccccc2-c2nc3ccccc3cc21)Oc1ccccc1
InChIInChI=1S/C50H38N2O2/c53-46(54-37-19-5-2-6-20-37)28-30-50(41-24-12-10-22-39(41)48-43(50)32-36-18-8-14-26-45(36)52-48)33-49(29-27-34-15-3-1-4-16-34)40-23-11-9-21-38(40)47-42(49)31-35-17-7-13-25-44(35)51-47/h1-26,31-32H,27-30,33H2/t49-,50+/m1/s1
InChIKeyYWRLYEUXMVPEKM-DJBVYZKNSA-N
XLogP11.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate?
The IUPAC name of phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate (CID 163839127) is phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate.
What is the SMILES notation for phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate?
The canonical SMILES for phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate is O=C(CC[C@]1(C[C@]2(CCc3ccccc3)c3ccccc3-c3nc4ccccc4cc32)c2ccccc2-c2nc3ccccc3cc21)Oc1ccccc1.
What is the InChIKey of phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate?
The InChIKey is YWRLYEUXMVPEKM-DJBVYZKNSA-N. The full InChI is InChI=1S/C50H38N2O2/c53-46(54-37-19-5-2-6-20-37)28-30-50(41-24-12-10-22-39(41)48-43(50)32-36-18-8-14-26-45(36)52-48)33-49(29-27-34-15-3-1-4-16-34)40-23-11-9-21-38(40)47-42(49)31-35-17-7-13-25-44(35)51-47/h1-26,31-32H,27-30,33H2/t49-,50+/m1/s1.
What are the key properties of phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate?
phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate has a molecular weight of 698.87 g/mol, XLogP of 11.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate is sourced from PubChem (CID 163839127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).