6-chloro-1-propan-2-ylindole-3-carbaldehyde

C12H12ClNO — CID 117122246

IUPAC6-chloro-1-propan-2-ylindole-3-carbaldehyde
SMILESCC(C)n1cc(C=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO/c1-8(2)14-6-9(7-15)11-4-3-10(13)5-12(11)14/h3-8H,1-2H3
InChIKeyYBNNRPQNAXSGEJ-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.69
Rot. Bonds2

About 6-chloro-1-propan-2-ylindole-3-carbaldehyde

6-chloro-1-propan-2-ylindole-3-carbaldehyde (PubChem CID 117122246) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 6-chloro-1-propan-2-ylindole-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-propan-2-ylindole-3-carbaldehyde
PubChem CID117122246
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name6-chloro-1-propan-2-ylindole-3-carbaldehyde
SMILESCC(C)n1cc(C=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO/c1-8(2)14-6-9(7-15)11-4-3-10(13)5-12(11)14/h3-8H,1-2H3
InChIKeyYBNNRPQNAXSGEJ-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

1-bromo-6-chloroindole-3-carbaldehyde
CID 90421604
(6-chloro-1-propan-2-ylindol-3-yl)methanamine
CID 117122224
1-(6-chloro-1-propan-2-ylindol-3-yl)-N-methylethanamine
CID 117196326
1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde
CID 86685273
methyl 3-formyl-1-propan-2-ylindole-5-carboxylate
CID 90356150
3,5-dichloro-1-propan-2-ylindole
CID 166553086
6-chloro-1-(3-methoxypropyl)indole-3-carbaldehyde
CID 59494814
6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde
CID 82885893
1-(5-chloro-1-propan-2-ylindol-3-yl)ethyl formate
CID 174351169
6-chloro-1-[(5-methyloxolan-2-yl)methyl]indole-3-carbaldehyde
CID 103136229
5-chloro-1-hydroxyindole-3-carbaldehyde
CID 130026218
3-chloro-1-propan-2-ylindole-5-carbaldehyde
CID 90356011

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-propan-2-ylindole-3-carbaldehyde?
The IUPAC name of 6-chloro-1-propan-2-ylindole-3-carbaldehyde (CID 117122246) is 6-chloro-1-propan-2-ylindole-3-carbaldehyde.
What is the SMILES notation for 6-chloro-1-propan-2-ylindole-3-carbaldehyde?
The canonical SMILES for 6-chloro-1-propan-2-ylindole-3-carbaldehyde is CC(C)n1cc(C=O)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-propan-2-ylindole-3-carbaldehyde?
The InChIKey is YBNNRPQNAXSGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8(2)14-6-9(7-15)11-4-3-10(13)5-12(11)14/h3-8H,1-2H3.
What are the key properties of 6-chloro-1-propan-2-ylindole-3-carbaldehyde?
6-chloro-1-propan-2-ylindole-3-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 6-chloro-1-propan-2-ylindole-3-carbaldehyde is sourced from PubChem (CID 117122246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).