1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde

C20H21NO — CID 155672678

IUPAC1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde
SMILESCC(C)(C)c1ccc(Cn2ccc3c(C=O)cccc32)cc1
InChIInChI=1S/C20H21NO/c1-20(2,3)17-9-7-15(8-10-17)13-21-12-11-18-16(14-22)5-4-6-19(18)21/h4-12,14H,13H2,1-3H3
InChIKeyYBGHMMXURWRABZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.80
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde

1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde (PubChem CID 155672678) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde
PubChem CID155672678
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde
SMILESCC(C)(C)c1ccc(Cn2ccc3c(C=O)cccc32)cc1
InChIInChI=1S/C20H21NO/c1-20(2,3)17-9-7-15(8-10-17)13-21-12-11-18-16(14-22)5-4-6-19(18)21/h4-12,14H,13H2,1-3H3
InChIKeyYBGHMMXURWRABZ-UHFFFAOYSA-N
XLogP4.80
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Jwh 018
CID 10382701
(1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 10471670
Xlr 11
CID 57501498
Jwh 122
CID 44466638
(4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 45270396
AM 2201
CID 53393997
(1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 44626619
AM-694
CID 9889172
1-methoxy-1H-indole-3-carbaldehyde
CID 398554
Indole-4-carboxaldehyde
CID 333703
(1-((Tetrahydro-2H-pyran-4-yl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11544639
(4-Fluoronaphthalen-1-yl)(1-pentyl-1h-indol-3-yl)methanone
CID 71454236

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde (CID 155672678) is 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde is CC(C)(C)c1ccc(Cn2ccc3c(C=O)cccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde?
The InChIKey is YBGHMMXURWRABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-20(2,3)17-9-7-15(8-10-17)13-21-12-11-18-16(14-22)5-4-6-19(18)21/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde?
1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde has a molecular weight of 291.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde is sourced from PubChem (CID 155672678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).