5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde

C13H14ClNO — CID 77230867

IUPAC5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde
SMILESCc1cc(Cl)cc2c(C=O)cn(C(C)C)c12
InChIInChI=1S/C13H14ClNO/c1-8(2)15-6-10(7-16)12-5-11(14)4-9(3)13(12)15/h4-8H,1-3H3
InChIKeyMRUZCKAZDXUCAQ-UHFFFAOYSA-N
MW235.71 g/mol
LogP4.00
Rot. Bonds2

About 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde

5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde (PubChem CID 77230867) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde
PubChem CID77230867
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde
SMILESCc1cc(Cl)cc2c(C=O)cn(C(C)C)c12
InChIInChI=1S/C13H14ClNO/c1-8(2)15-6-10(7-16)12-5-11(14)4-9(3)13(12)15/h4-8H,1-3H3
InChIKeyMRUZCKAZDXUCAQ-UHFFFAOYSA-N
XLogP4.00
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 54.00
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 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde?
The IUPAC name of 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde (CID 77230867) is 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde.
What is the SMILES notation for 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde?
The canonical SMILES for 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde is Cc1cc(Cl)cc2c(C=O)cn(C(C)C)c12.
What is the InChIKey of 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde?
The InChIKey is MRUZCKAZDXUCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-8(2)15-6-10(7-16)12-5-11(14)4-9(3)13(12)15/h4-8H,1-3H3.
What are the key properties of 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde?
5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde has a molecular weight of 235.71 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-methyl-1-propan-2-ylindole-3-carbaldehyde is sourced from PubChem (CID 77230867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).