1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde

C14H17NO2 — CID 79355612

IUPAC1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
SMILESCC(C)(O)CCn1cc(C=O)c2ccccc21
InChIInChI=1S/C14H17NO2/c1-14(2,17)7-8-15-9-11(10-16)12-5-3-4-6-13(12)15/h3-6,9-10,17H,7-8H2,1-2H3
InChIKeyVOGKNSCXUARJFA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.61
Rot. Bonds4

About 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde

1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde (PubChem CID 79355612) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
PubChem CID79355612
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
SMILESCC(C)(O)CCn1cc(C=O)c2ccccc21
InChIInChI=1S/C14H17NO2/c1-14(2,17)7-8-15-9-11(10-16)12-5-3-4-6-13(12)15/h3-6,9-10,17H,7-8H2,1-2H3
InChIKeyVOGKNSCXUARJFA-UHFFFAOYSA-N
XLogP2.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)indole-3-carbaldehyde
CID 2194468
1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 79354862
tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium
CID 2147197
3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
CID 79354758
2-methyl-4-[3-(propylaminomethyl)indol-1-yl]butan-2-ol
CID 79355094
2-(3-formylindol-1-yl)acetate
CID 3544186
1-(2-phenylsulfanylethyl)indole-3-carbaldehyde
CID 79227626
1-[(4-methylpiperazin-1-yl)methyl]indole-3-carbaldehyde
CID 82164234
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde
CID 82164226
trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid
CID 71567448
1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde
CID 139668123

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde?
The IUPAC name of 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde (CID 79355612) is 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde.
What is the SMILES notation for 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde?
The canonical SMILES for 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde is CC(C)(O)CCn1cc(C=O)c2ccccc21.
What is the InChIKey of 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde?
The InChIKey is VOGKNSCXUARJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,17)7-8-15-9-11(10-16)12-5-3-4-6-13(12)15/h3-6,9-10,17H,7-8H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde?
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde has a molecular weight of 231.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde is sourced from PubChem (CID 79355612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).