(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone

C21H20N2O — CID 167920201

IUPAC(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone
SMILESCc1ccc2[nH]c(C(=O)N3CC=C(c4ccccc4)C3)c(C)c2c1
InChIInChI=1S/C21H20N2O/c1-14-8-9-19-18(12-14)15(2)20(22-19)21(24)23-11-10-17(13-23)16-6-4-3-5-7-16/h3-10,12,22H,11,13H2,1-2H3
InChIKeyJJBARYFMDCKWMY-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.32
Rot. Bonds2

About (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone

(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone (PubChem CID 167920201) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone
PubChem CID167920201
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone
SMILESCc1ccc2[nH]c(C(=O)N3CC=C(c4ccccc4)C3)c(C)c2c1
InChIInChI=1S/C21H20N2O/c1-14-8-9-19-18(12-14)15(2)20(22-19)21(24)23-11-10-17(13-23)16-6-4-3-5-7-16/h3-10,12,22H,11,13H2,1-2H3
InChIKeyJJBARYFMDCKWMY-UHFFFAOYSA-N
XLogP4.32
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone (CID 167920201) is (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone is Cc1ccc2[nH]c(C(=O)N3CC=C(c4ccccc4)C3)c(C)c2c1.
What is the InChIKey of (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is JJBARYFMDCKWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-14-8-9-19-18(12-14)15(2)20(22-19)21(24)23-11-10-17(13-23)16-6-4-3-5-7-16/h3-10,12,22H,11,13H2,1-2H3.
What are the key properties of (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone?
(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 167920201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).