3-formyl-2-tetradecoxyindole-1-carboxylic acid

C24H35NO4 — CID 170943333

IUPAC3-formyl-2-tetradecoxyindole-1-carboxylic acid
SMILESCCCCCCCCCCCCCCOc1c(C=O)c2ccccc2n1C(=O)O
InChIInChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-29-23-21(19-26)20-16-13-14-17-22(20)25(23)24(27)28/h13-14,16-17,19H,2-12,15,18H2,1H3,(H,27,28)
InChIKeyWADMWZVTWCTQDN-UHFFFAOYSA-N
MW401.55 g/mol
LogP7.06
Rot. Bonds15

About 3-formyl-2-tetradecoxyindole-1-carboxylic acid

3-formyl-2-tetradecoxyindole-1-carboxylic acid (PubChem CID 170943333) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-formyl-2-tetradecoxyindole-1-carboxylic acid.

Molecular Properties

Compound Name3-formyl-2-tetradecoxyindole-1-carboxylic acid
PubChem CID170943333
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name3-formyl-2-tetradecoxyindole-1-carboxylic acid
SMILESCCCCCCCCCCCCCCOc1c(C=O)c2ccccc2n1C(=O)O
InChIInChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-29-23-21(19-26)20-16-13-14-17-22(20)25(23)24(27)28/h13-14,16-17,19H,2-12,15,18H2,1H3,(H,27,28)
InChIKeyWADMWZVTWCTQDN-UHFFFAOYSA-N
XLogP7.06
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 43505602
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CID 140979704
2,3-dimethoxyindole-1-carboxylic acid
CID 150022896
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115
3-pentoxy-1H-indole-2-carboxylic acid
CID 174363847
9,10-dioctoxyanthracene
CID 21304201
4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 140979748
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
benzene;9-octylcarbazole
CID 175067369
hexyl 1-methylindole-3-carboxylate
CID 135057842
1,4-didodecoxynaphthalene
CID 21304164

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-tetradecoxyindole-1-carboxylic acid?
The IUPAC name of 3-formyl-2-tetradecoxyindole-1-carboxylic acid (CID 170943333) is 3-formyl-2-tetradecoxyindole-1-carboxylic acid.
What is the SMILES notation for 3-formyl-2-tetradecoxyindole-1-carboxylic acid?
The canonical SMILES for 3-formyl-2-tetradecoxyindole-1-carboxylic acid is CCCCCCCCCCCCCCOc1c(C=O)c2ccccc2n1C(=O)O.
What is the InChIKey of 3-formyl-2-tetradecoxyindole-1-carboxylic acid?
The InChIKey is WADMWZVTWCTQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-29-23-21(19-26)20-16-13-14-17-22(20)25(23)24(27)28/h13-14,16-17,19H,2-12,15,18H2,1H3,(H,27,28).
What are the key properties of 3-formyl-2-tetradecoxyindole-1-carboxylic acid?
3-formyl-2-tetradecoxyindole-1-carboxylic acid has a molecular weight of 401.55 g/mol, XLogP of 7.06, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-tetradecoxyindole-1-carboxylic acid is sourced from PubChem (CID 170943333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).