2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde

C14H16ClNO — CID 82268593

IUPAC2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde
SMILESCCn1c(Cl)c(C=O)c2cc(C(C)C)ccc21
InChIInChI=1S/C14H16ClNO/c1-4-16-13-6-5-10(9(2)3)7-11(13)12(8-17)14(16)15/h5-9H,4H2,1-3H3
InChIKeyCPGAUYVUOJFJKD-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.25
Rot. Bonds3

About 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde

2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde (PubChem CID 82268593) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde
PubChem CID82268593
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde
SMILESCCn1c(Cl)c(C=O)c2cc(C(C)C)ccc21
InChIInChI=1S/C14H16ClNO/c1-4-16-13-6-5-10(9(2)3)7-11(13)12(8-17)14(16)15/h5-9H,4H2,1-3H3
InChIKeyCPGAUYVUOJFJKD-UHFFFAOYSA-N
XLogP4.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.25
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 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde?
The IUPAC name of 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde (CID 82268593) is 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde.
What is the SMILES notation for 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde?
The canonical SMILES for 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde is CCn1c(Cl)c(C=O)c2cc(C(C)C)ccc21.
What is the InChIKey of 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde?
The InChIKey is CPGAUYVUOJFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-4-16-13-6-5-10(9(2)3)7-11(13)12(8-17)14(16)15/h5-9H,4H2,1-3H3.
What are the key properties of 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde?
2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde has a molecular weight of 249.74 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethyl-5-propan-2-ylindole-3-carbaldehyde is sourced from PubChem (CID 82268593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).