3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H23N3O3 — CID 5109731

IUPAC3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4c(C)[nH]c5ccccc45)C3C2=O)c1
InChIInChI=1S/C27H23N3O3/c1-16-9-8-12-19(15-16)29-26(31)23-24(22-17(2)28-21-14-7-6-13-20(21)22)30(33-25(23)27(29)32)18-10-4-3-5-11-18/h3-15,23-25,28H,1-2H3
InChIKeyJLBMDPCAVYQBTR-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.84
Rot. Bonds3

About 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 5109731) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID5109731
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4c(C)[nH]c5ccccc45)C3C2=O)c1
InChIInChI=1S/C27H23N3O3/c1-16-9-8-12-19(15-16)29-26(31)23-24(22-17(2)28-21-14-7-6-13-20(21)22)30(33-25(23)27(29)32)18-10-4-3-5-11-18/h3-15,23-25,28H,1-2H3
InChIKeyJLBMDPCAVYQBTR-UHFFFAOYSA-N
XLogP4.84
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51579712
(3S,3aR,6aR)-5-(3-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98348982
(3R,3aS,6aR)-3-(2-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7431798
5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3436422
(3S,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51409192
(3S,3aR,6aR)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774824
3-(4-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3727727
(3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880843
2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882855
(3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6973211
(3R,3aS,6aS)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11887682
(3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98355059

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 5109731) is 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4c(C)[nH]c5ccccc45)C3C2=O)c1.
What is the InChIKey of 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JLBMDPCAVYQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-16-9-8-12-19(15-16)29-26(31)23-24(22-17(2)28-21-14-7-6-13-20(21)22)30(33-25(23)27(29)32)18-10-4-3-5-11-18/h3-15,23-25,28H,1-2H3.
What are the key properties of 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 437.50 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-indol-3-yl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 5109731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).