3-(4-chlorobutyl)-1H-indole-5-carbaldehyde

C13H14ClNO — CID 125481963

IUPAC3-(4-chlorobutyl)-1H-indole-5-carbaldehyde
SMILESO=Cc1ccc2[nH]cc(CCCCCl)c2c1
InChIInChI=1S/C13H14ClNO/c14-6-2-1-3-11-8-15-13-5-4-10(9-16)7-12(11)13/h4-5,7-9,15H,1-3,6H2
InChIKeyDHKNPYHJRADCAE-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.54
Rot. Bonds5

About 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde

3-(4-chlorobutyl)-1H-indole-5-carbaldehyde (PubChem CID 125481963) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-chlorobutyl)-1H-indole-5-carbaldehyde
PubChem CID125481963
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(4-chlorobutyl)-1H-indole-5-carbaldehyde
SMILESO=Cc1ccc2[nH]cc(CCCCCl)c2c1
InChIInChI=1S/C13H14ClNO/c14-6-2-1-3-11-8-15-13-5-4-10(9-16)7-12(11)13/h4-5,7-9,15H,1-3,6H2
InChIKeyDHKNPYHJRADCAE-UHFFFAOYSA-N
XLogP3.54
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-1H-indole-6-carbaldehyde
CID 156692445
[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate
CID 174658653
3-(4-chlorobutyl)-5,6-difluoro-1H-indole
CID 19438843
3-(5-oxopentyl)-1H-indole-5-carbonitrile
CID 90054583
(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid
CID 68519223
3-bromo-1H-indole-6-carbaldehyde
CID 74787786
3-(5-chloro-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 154878767
3-(5-hydroxy-1H-indol-3-yl)-1H-indole-5-carbaldehyde
CID 89275643
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(5-chloro-1H-indol-3-yl)-N-ethylpropan-1-amine
CID 96674281
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde?
The IUPAC name of 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde (CID 125481963) is 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde.
What is the SMILES notation for 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde?
The canonical SMILES for 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde is O=Cc1ccc2[nH]cc(CCCCCl)c2c1.
What is the InChIKey of 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde?
The InChIKey is DHKNPYHJRADCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-6-2-1-3-11-8-15-13-5-4-10(9-16)7-12(11)13/h4-5,7-9,15H,1-3,6H2.
What are the key properties of 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde?
3-(4-chlorobutyl)-1H-indole-5-carbaldehyde has a molecular weight of 235.71 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-1H-indole-5-carbaldehyde is sourced from PubChem (CID 125481963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).