benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate

C34H33N3O3 — CID 171356760

IUPACbenzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate
SMILESCC1(C)C([C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN21
InChIInChI=1S/C34H33N3O3/c1-34(2)31(32(38)30-17-25-24-13-7-9-15-28(24)36-29(25)19-37(30)34)26(33(39)40-20-21-10-4-3-5-11-21)16-22-18-35-27-14-8-6-12-23(22)27/h3-15,18,26,30-31,35-36H,16-17,19-20H2,1-2H3/t26-,30+,31?/m1/s1
InChIKeyRUNIDZMOWQYCHU-LJINOMNQSA-N
MW531.66 g/mol
LogP5.96
Rot. Bonds6

About benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate

benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate (PubChem CID 171356760) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate
PubChem CID171356760
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Namebenzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate
SMILESCC1(C)C([C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN21
InChIInChI=1S/C34H33N3O3/c1-34(2)31(32(38)30-17-25-24-13-7-9-15-28(24)36-29(25)19-37(30)34)26(33(39)40-20-21-10-4-3-5-11-21)16-22-18-35-27-14-8-6-12-23(22)27/h3-15,18,26,30-31,35-36H,16-17,19-20H2,1-2H3/t26-,30+,31?/m1/s1
InChIKeyRUNIDZMOWQYCHU-LJINOMNQSA-N
XLogP5.96
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-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 benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate (CID 171356760) is benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate is CC1(C)C([C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN21.
What is the InChIKey of benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate?
The InChIKey is RUNIDZMOWQYCHU-LJINOMNQSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-34(2)31(32(38)30-17-25-24-13-7-9-15-28(24)36-29(25)19-37(30)34)26(33(39)40-20-21-10-4-3-5-11-21)16-22-18-35-27-14-8-6-12-23(22)27/h3-15,18,26,30-31,35-36H,16-17,19-20H2,1-2H3/t26-,30+,31?/m1/s1.
What are the key properties of benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate?
benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate has a molecular weight of 531.66 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(3aS)-1,1-dimethyl-3-oxo-3a,4,9,10-tetrahydro-2H-indolizino[6,7-b]indol-2-yl]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 171356760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).