4-butoxy-1-methylindole-5-carbaldehyde

C14H17NO2 — CID 89426925

IUPAC4-butoxy-1-methylindole-5-carbaldehyde
SMILESCCCCOc1c(C=O)ccc2c1ccn2C
InChIInChI=1S/C14H17NO2/c1-3-4-9-17-14-11(10-16)5-6-13-12(14)7-8-15(13)2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyVMDGBMKGGUOZRL-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.17
Rot. Bonds5

About 4-butoxy-1-methylindole-5-carbaldehyde

4-butoxy-1-methylindole-5-carbaldehyde (PubChem CID 89426925) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-butoxy-1-methylindole-5-carbaldehyde.

Molecular Properties

Compound Name4-butoxy-1-methylindole-5-carbaldehyde
PubChem CID89426925
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-butoxy-1-methylindole-5-carbaldehyde
SMILESCCCCOc1c(C=O)ccc2c1ccn2C
InChIInChI=1S/C14H17NO2/c1-3-4-9-17-14-11(10-16)5-6-13-12(14)7-8-15(13)2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyVMDGBMKGGUOZRL-UHFFFAOYSA-N
XLogP3.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
CID 102384866
3-bromo-2-butoxybenzaldehyde
CID 61390829
2-butoxy-3-tert-butylbenzaldehyde
CID 88941545
6-butoxyquinoline-4-carbaldehyde
CID 178020180
4-butoxy-2-ethylbenzaldehyde
CID 89039391
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
2-butoxy-4-methylbenzaldehyde
CID 162455333
2-butoxy-5-iodo-3-methylbenzaldehyde
CID 100581502
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
3-(2-methylpropyl)-2-pentoxybenzaldehyde
CID 174897838
3-butoxy-1-methyl-2-oxopyridine-4-carbonyl chloride
CID 90075769

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-methylindole-5-carbaldehyde?
The IUPAC name of 4-butoxy-1-methylindole-5-carbaldehyde (CID 89426925) is 4-butoxy-1-methylindole-5-carbaldehyde.
What is the SMILES notation for 4-butoxy-1-methylindole-5-carbaldehyde?
The canonical SMILES for 4-butoxy-1-methylindole-5-carbaldehyde is CCCCOc1c(C=O)ccc2c1ccn2C.
What is the InChIKey of 4-butoxy-1-methylindole-5-carbaldehyde?
The InChIKey is VMDGBMKGGUOZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-9-17-14-11(10-16)5-6-13-12(14)7-8-15(13)2/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 4-butoxy-1-methylindole-5-carbaldehyde?
4-butoxy-1-methylindole-5-carbaldehyde has a molecular weight of 231.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-methylindole-5-carbaldehyde is sourced from PubChem (CID 89426925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).