3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole

C21H19N — CID 137278057

IUPAC3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole
SMILESCc1cccc2[nH]cc(C(C3=CCC=C3)c3ccccc3)c12
InChIInChI=1S/C21H19N/c1-15-8-7-13-19-20(15)18(14-22-19)21(17-11-5-6-12-17)16-9-3-2-4-10-16/h2-5,7-14,21-22H,6H2,1H3
InChIKeyTVQZQHORVPVUCZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.49
Rot. Bonds3

About 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole

3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole (PubChem CID 137278057) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole.

Molecular Properties

Compound Name3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole
PubChem CID137278057
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole
SMILESCc1cccc2[nH]cc(C(C3=CCC=C3)c3ccccc3)c12
InChIInChI=1S/C21H19N/c1-15-8-7-13-19-20(15)18(14-22-19)21(17-11-5-6-12-17)16-9-3-2-4-10-16/h2-5,7-14,21-22H,6H2,1H3
InChIKeyTVQZQHORVPVUCZ-UHFFFAOYSA-N
XLogP5.49
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole?
The IUPAC name of 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole (CID 137278057) is 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole.
What is the SMILES notation for 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole?
The canonical SMILES for 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole is Cc1cccc2[nH]cc(C(C3=CCC=C3)c3ccccc3)c12.
What is the InChIKey of 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole?
The InChIKey is TVQZQHORVPVUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-15-8-7-13-19-20(15)18(14-22-19)21(17-11-5-6-12-17)16-9-3-2-4-10-16/h2-5,7-14,21-22H,6H2,1H3.
What are the key properties of 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole?
3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole has a molecular weight of 285.39 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-4-methyl-1H-indole is sourced from PubChem (CID 137278057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).