3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole

C21H18N- — CID 135014983

IUPAC3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole
SMILESCc1ccc2[nH]cc(C(c3ccccc3)c3cc[cH-]c3)c2c1
InChIInChI=1S/C21H18N/c1-15-11-12-20-18(13-15)19(14-22-20)21(17-9-5-6-10-17)16-7-3-2-4-8-16/h2-14,21-22H,1H3/q-1
InChIKeyOOSNZDRBFLAYCC-UHFFFAOYSA-N
MW284.38 g/mol
LogP5.38
Rot. Bonds3

About 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole

3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole (PubChem CID 135014983) has the molecular formula C21H18N- and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole.

Molecular Properties

Compound Name3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole
PubChem CID135014983
Molecular FormulaC21H18N-
Molecular Weight284.38 g/mol
Exact Mass284.14
IUPAC Name3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole
SMILESCc1ccc2[nH]cc(C(c3ccccc3)c3cc[cH-]c3)c2c1
InChIInChI=1S/C21H18N/c1-15-11-12-20-18(13-15)19(14-22-20)21(17-9-5-6-10-17)16-7-3-2-4-8-16/h2-14,21-22H,1H3/q-1
InChIKeyOOSNZDRBFLAYCC-UHFFFAOYSA-N
XLogP5.38
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[1H-indol-3-yl(phenyl)methyl]-5-methyl-1H-indole
CID 25098654
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(3-methylphenyl)methyl]-1H-indole
CID 46845933
4-[(5-chloro-1H-indol-3-yl)-phenylmethyl]-N,N-dimethylaniline
CID 102231510
2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42652496
(2S)-2-(5-methyl-1H-indol-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 97135081
3,5-dimethyl-1H-indole
CID 142943492
2-[1H-indol-3-yl-(4-methylphenyl)methyl]-3-methyl-1H-indole
CID 134975119
3-[(4-methoxyphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-indole
CID 3705119
3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole
CID 162689483
2,4-dimethyl-1-[(4-methylphenyl)-phenylmethyl]benzene
CID 22389703
cyclobutyl-(5-methyl-1H-indol-3-yl)methanamine
CID 82277713
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole?
The IUPAC name of 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole (CID 135014983) is 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole.
What is the SMILES notation for 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole?
The canonical SMILES for 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole is Cc1ccc2[nH]cc(C(c3ccccc3)c3cc[cH-]c3)c2c1.
What is the InChIKey of 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole?
The InChIKey is OOSNZDRBFLAYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N/c1-15-11-12-20-18(13-15)19(14-22-20)21(17-9-5-6-10-17)16-7-3-2-4-8-16/h2-14,21-22H,1H3/q-1.
What are the key properties of 3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole?
3-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-5-methyl-1H-indole has a molecular weight of 284.38 g/mol, XLogP of 5.38, 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]-5-methyl-1H-indole is sourced from PubChem (CID 135014983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).