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

C12H12ClNO — CID 83917759

IUPAC5-chloro-1-propan-2-ylindole-2-carbaldehyde
SMILESCC(C)n1c(C=O)cc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO/c1-8(2)14-11(7-15)6-9-5-10(13)3-4-12(9)14/h3-8H,1-2H3
InChIKeyXEHNOHPSFDXAPS-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.69
Rot. Bonds2

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

5-chloro-1-propan-2-ylindole-2-carbaldehyde (PubChem CID 83917759) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 5-chloro-1-propan-2-ylindole-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-propan-2-ylindole-2-carbaldehyde
PubChem CID83917759
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name5-chloro-1-propan-2-ylindole-2-carbaldehyde
SMILESCC(C)n1c(C=O)cc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO/c1-8(2)14-11(7-15)6-9-5-10(13)3-4-12(9)14/h3-8H,1-2H3
InChIKeyXEHNOHPSFDXAPS-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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Related Compounds

5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde
CID 50877058
6-fluoro-1-propan-2-ylindole-2-carbaldehyde
CID 117122831
2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid
CID 117121626
5-chloro-1-propan-2-yl-2-pyridin-4-ylindole
CID 146604810
(5-chloro-1-propan-2-ylindol-2-yl)-piperidin-1-ylmethanone
CID 146604568
5-chloro-2-(piperidin-1-ylmethyl)-1-propan-2-ylindole
CID 117177143
6-chloro-1-propan-2-ylindole-3-carbaldehyde
CID 117122246
5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole
CID 117177290
N-[(5-chloro-1-propan-2-ylindol-2-yl)methyl]cyclopentanamine
CID 117177106
5-chloro-7-fluoro-1-methylindole-2-carbaldehyde
CID 105465519
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)propan-2-amine
CID 61266514
4-methoxy-1-propan-2-ylindole-2-carbaldehyde
CID 83917293

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-propan-2-ylindole-2-carbaldehyde?
The IUPAC name of 5-chloro-1-propan-2-ylindole-2-carbaldehyde (CID 83917759) is 5-chloro-1-propan-2-ylindole-2-carbaldehyde.
What is the SMILES notation for 5-chloro-1-propan-2-ylindole-2-carbaldehyde?
The canonical SMILES for 5-chloro-1-propan-2-ylindole-2-carbaldehyde is CC(C)n1c(C=O)cc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-propan-2-ylindole-2-carbaldehyde?
The InChIKey is XEHNOHPSFDXAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8(2)14-11(7-15)6-9-5-10(13)3-4-12(9)14/h3-8H,1-2H3.
What are the key properties of 5-chloro-1-propan-2-ylindole-2-carbaldehyde?
5-chloro-1-propan-2-ylindole-2-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 5-chloro-1-propan-2-ylindole-2-carbaldehyde is sourced from PubChem (CID 83917759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).