4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde

C20H29NO — CID 58454908

IUPAC4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
SMILESCCCCC(CC)CN1c2ccc(C=O)cc2C2CCCC21
InChIInChI=1S/C20H29NO/c1-3-5-7-15(4-2)13-21-19-9-6-8-17(19)18-12-16(14-22)10-11-20(18)21/h10-12,14-15,17,19H,3-9,13H2,1-2H3
InChIKeyXXGKWBGNSORYOD-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.17
Rot. Bonds7

About 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde

4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde (PubChem CID 58454908) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde.

Molecular Properties

Compound Name4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
PubChem CID58454908
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
SMILESCCCCC(CC)CN1c2ccc(C=O)cc2C2CCCC21
InChIInChI=1S/C20H29NO/c1-3-5-7-15(4-2)13-21-19-9-6-8-17(19)18-12-16(14-22)10-11-20(18)21/h10-12,14-15,17,19H,3-9,13H2,1-2H3
InChIKeyXXGKWBGNSORYOD-UHFFFAOYSA-N
XLogP5.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The IUPAC name of 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde (CID 58454908) is 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde.
What is the SMILES notation for 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The canonical SMILES for 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde is CCCCC(CC)CN1c2ccc(C=O)cc2C2CCCC21.
What is the InChIKey of 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The InChIKey is XXGKWBGNSORYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-3-5-7-15(4-2)13-21-19-9-6-8-17(19)18-12-16(14-22)10-11-20(18)21/h10-12,14-15,17,19H,3-9,13H2,1-2H3.
What are the key properties of 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde has a molecular weight of 299.46 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde is sourced from PubChem (CID 58454908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).