2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde

C21H23NO2 — CID 99991379

IUPAC2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde
SMILESCc1c(C=O)c2cc(OCc3ccccc3)ccc2n1CC(C)C
InChIInChI=1S/C21H23NO2/c1-15(2)12-22-16(3)20(13-23)19-11-18(9-10-21(19)22)24-14-17-7-5-4-6-8-17/h4-11,13,15H,12,14H2,1-3H3
InChIKeyDPYODZPYWXKAQP-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.00
Rot. Bonds6

About 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde

2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde (PubChem CID 99991379) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde
PubChem CID99991379
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde
SMILESCc1c(C=O)c2cc(OCc3ccccc3)ccc2n1CC(C)C
InChIInChI=1S/C21H23NO2/c1-15(2)12-22-16(3)20(13-23)19-11-18(9-10-21(19)22)24-14-17-7-5-4-6-8-17/h4-11,13,15H,12,14H2,1-3H3
InChIKeyDPYODZPYWXKAQP-UHFFFAOYSA-N
XLogP5.00
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-methyl-5-phenylmethoxyindole-3-carbaldehyde
CID 99991385
2-methyl-1-(2-phenylethyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 99991388
5-ethoxy-2-methyl-1-propylindole-3-carbaldehyde
CID 99991192
3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
CID 22175799
1,3-dimethyl-5-phenylmethoxyindole
CID 23383486
4-methyl-6-phenylmethoxyquinoline-2-carbaldehyde
CID 82573841
2-methyl-1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindole-3-carboxylic acid
CID 18373351
ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725281
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725309
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde (CID 99991379) is 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde is Cc1c(C=O)c2cc(OCc3ccccc3)ccc2n1CC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde?
The InChIKey is DPYODZPYWXKAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15(2)12-22-16(3)20(13-23)19-11-18(9-10-21(19)22)24-14-17-7-5-4-6-8-17/h4-11,13,15H,12,14H2,1-3H3.
What are the key properties of 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde?
2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde has a molecular weight of 321.42 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde is sourced from PubChem (CID 99991379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).