7-chloro-1-propan-2-ylindole-4-carbaldehyde

C12H12ClNO — CID 77230861

IUPAC7-chloro-1-propan-2-ylindole-4-carbaldehyde
SMILESCC(C)n1ccc2c(C=O)ccc(Cl)c21
InChIInChI=1S/C12H12ClNO/c1-8(2)14-6-5-10-9(7-15)3-4-11(13)12(10)14/h3-8H,1-2H3
InChIKeyBSRJCXWWMJNQQB-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.69
Rot. Bonds2

About 7-chloro-1-propan-2-ylindole-4-carbaldehyde

7-chloro-1-propan-2-ylindole-4-carbaldehyde (PubChem CID 77230861) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 7-chloro-1-propan-2-ylindole-4-carbaldehyde.

Molecular Properties

Compound Name7-chloro-1-propan-2-ylindole-4-carbaldehyde
PubChem CID77230861
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name7-chloro-1-propan-2-ylindole-4-carbaldehyde
SMILESCC(C)n1ccc2c(C=O)ccc(Cl)c21
InChIInChI=1S/C12H12ClNO/c1-8(2)14-6-5-10-9(7-15)3-4-11(13)12(10)14/h3-8H,1-2H3
InChIKeyBSRJCXWWMJNQQB-UHFFFAOYSA-N
XLogP3.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.69
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 7-chloro-1-propan-2-ylindole-4-carbaldehyde?
The IUPAC name of 7-chloro-1-propan-2-ylindole-4-carbaldehyde (CID 77230861) is 7-chloro-1-propan-2-ylindole-4-carbaldehyde.
What is the SMILES notation for 7-chloro-1-propan-2-ylindole-4-carbaldehyde?
The canonical SMILES for 7-chloro-1-propan-2-ylindole-4-carbaldehyde is CC(C)n1ccc2c(C=O)ccc(Cl)c21.
What is the InChIKey of 7-chloro-1-propan-2-ylindole-4-carbaldehyde?
The InChIKey is BSRJCXWWMJNQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8(2)14-6-5-10-9(7-15)3-4-11(13)12(10)14/h3-8H,1-2H3.
What are the key properties of 7-chloro-1-propan-2-ylindole-4-carbaldehyde?
7-chloro-1-propan-2-ylindole-4-carbaldehyde has a molecular weight of 221.69 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-propan-2-ylindole-4-carbaldehyde is sourced from PubChem (CID 77230861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).