1-butyl-2,6-dichloroindole-3-carbaldehyde

C13H13Cl2NO — CID 82269726

IUPAC1-butyl-2,6-dichloroindole-3-carbaldehyde
SMILESCCCCn1c(Cl)c(C=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H13Cl2NO/c1-2-3-6-16-12-7-9(14)4-5-10(12)11(8-17)13(16)15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyXHAPISHPIGCWDG-UHFFFAOYSA-N
MW270.16 g/mol
LogP4.56
Rot. Bonds4

About 1-butyl-2,6-dichloroindole-3-carbaldehyde

1-butyl-2,6-dichloroindole-3-carbaldehyde (PubChem CID 82269726) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 1-butyl-2,6-dichloroindole-3-carbaldehyde.

Molecular Properties

Compound Name1-butyl-2,6-dichloroindole-3-carbaldehyde
PubChem CID82269726
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name1-butyl-2,6-dichloroindole-3-carbaldehyde
SMILESCCCCn1c(Cl)c(C=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H13Cl2NO/c1-2-3-6-16-12-7-9(14)4-5-10(12)11(8-17)13(16)15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyXHAPISHPIGCWDG-UHFFFAOYSA-N
XLogP4.56
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 54.56
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

prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54734212
2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
CID 14914493
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
(1-butyl-2-chloro-6-methylindol-3-yl)methanol
CID 82269650
1-butyl-6-chloro-3,1-benzoxazine-2,4-dione
CID 18803118
7-chloro-1,4-dimethyl-2-oxoquinoline-3-carbaldehyde
CID 84628273
5-chloro-2-ethyl-1-methylindole-3-carbaldehyde
CID 84687258
9-octylcarbazole-2-carbaldehyde
CID 71623415
9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde
CID 135059748
9-butyl-2,7-dimethylcarbazole
CID 129212268
2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde
CID 82269567
3-(6-chloro-2,3-dimethylindol-1-yl)propan-1-amine
CID 82496941

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,6-dichloroindole-3-carbaldehyde?
The IUPAC name of 1-butyl-2,6-dichloroindole-3-carbaldehyde (CID 82269726) is 1-butyl-2,6-dichloroindole-3-carbaldehyde.
What is the SMILES notation for 1-butyl-2,6-dichloroindole-3-carbaldehyde?
The canonical SMILES for 1-butyl-2,6-dichloroindole-3-carbaldehyde is CCCCn1c(Cl)c(C=O)c2ccc(Cl)cc21.
What is the InChIKey of 1-butyl-2,6-dichloroindole-3-carbaldehyde?
The InChIKey is XHAPISHPIGCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO/c1-2-3-6-16-12-7-9(14)4-5-10(12)11(8-17)13(16)15/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 1-butyl-2,6-dichloroindole-3-carbaldehyde?
1-butyl-2,6-dichloroindole-3-carbaldehyde has a molecular weight of 270.16 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,6-dichloroindole-3-carbaldehyde is sourced from PubChem (CID 82269726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).