2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde

C13H14ClNO — CID 3796978

IUPAC2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde
SMILESCC(C)(C)c1[nH]c2c(Cl)cccc2c1C=O
InChIInChI=1S/C13H14ClNO/c1-13(2,3)12-9(7-16)8-5-4-6-10(14)11(8)15-12/h4-7,15H,1-3H3
InChIKeyURGVOQPZTNNDPA-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.93
Rot. Bonds1

About 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde

2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde (PubChem CID 3796978) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde
PubChem CID3796978
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde
SMILESCC(C)(C)c1[nH]c2c(Cl)cccc2c1C=O
InChIInChI=1S/C13H14ClNO/c1-13(2,3)12-9(7-16)8-5-4-6-10(14)11(8)15-12/h4-7,15H,1-3H3
InChIKeyURGVOQPZTNNDPA-UHFFFAOYSA-N
XLogP3.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.93
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

2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde
CID 5131331
7-chloro-2-methoxy-1H-indole-3-carbaldehyde
CID 82394981
7-chloro-2-cyclopropyl-1H-indole-3-carbaldehyde
CID 123353144
2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde
CID 3828991
7-chloro-2-(2-ethylphenyl)-1H-indole-3-carbaldehyde
CID 123197725
7-chloro-2-(2,5-dichlorothiophen-3-yl)-1H-indole-3-carbaldehyde
CID 3823757
2-chloro-7-(trifluoromethyl)-1H-indole-3-carbaldehyde
CID 3715017
2,6-dichlorobenzaldehyde;ethane
CID 90823593
2,4-dichloro-1H-indole-3-carbaldehyde
CID 75365474
methyl 7-chloro-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 141445406
1-(2,7-dichloro-1H-indol-3-yl)ethanone
CID 82269325
7-chloro-3-iodo-2-methyl-1H-indole
CID 130049382

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde?
The IUPAC name of 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde (CID 3796978) is 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde is CC(C)(C)c1[nH]c2c(Cl)cccc2c1C=O.
What is the InChIKey of 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde?
The InChIKey is URGVOQPZTNNDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-13(2,3)12-9(7-16)8-5-4-6-10(14)11(8)15-12/h4-7,15H,1-3H3.
What are the key properties of 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde?
2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde has a molecular weight of 235.71 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3796978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).