6-chloro-1H-indole-3-carbaldehyde

C9H6ClNO — CID 12614669

IUPAC6-chloro-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
InChIKeyCTNIXLBHXMSZKL-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.63
Rot. Bonds1

About 6-chloro-1H-indole-3-carbaldehyde

6-chloro-1H-indole-3-carbaldehyde (PubChem CID 12614669) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 6-chloro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1H-indole-3-carbaldehyde
PubChem CID12614669
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name6-chloro-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
InChIKeyCTNIXLBHXMSZKL-UHFFFAOYSA-N
XLogP2.63
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[(E)-2-nitroprop-1-enyl]-1H-indole
CID 46867787
5-chloro-6-hydroxy-1H-indole-3-carbaldehyde
CID 123762927
2-amino-2-(6-chloro-1H-indol-3-yl)acetaldehyde
CID 88561394
S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate
CID 169458583
3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile
CID 169484117
6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde
CID 157347826
6-chloro-1H-indole-3-carboxamide
CID 130666489
CID 170645729
CID 170645729
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
6-chloro-1H-indole-3-carbonitrile
CID 34177040
3-(bromomethyl)-6-chloro-1H-indole
CID 131288743
(6-chloro-1H-indol-3-yl) [(6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl] hydrogen phosphate
CID 16666842

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-indole-3-carbaldehyde?
The IUPAC name of 6-chloro-1H-indole-3-carbaldehyde (CID 12614669) is 6-chloro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 6-chloro-1H-indole-3-carbaldehyde?
The canonical SMILES for 6-chloro-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1H-indole-3-carbaldehyde?
The InChIKey is CTNIXLBHXMSZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H.
What are the key properties of 6-chloro-1H-indole-3-carbaldehyde?
6-chloro-1H-indole-3-carbaldehyde has a molecular weight of 179.61 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 12614669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).