2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde

C13H13ClFNO — CID 3828991

IUPAC2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde
SMILESCC(C)(C)c1[nH]c2c(F)cc(Cl)cc2c1C=O
InChIInChI=1S/C13H13ClFNO/c1-13(2,3)12-9(6-17)8-4-7(14)5-10(15)11(8)16-12/h4-6,16H,1-3H3
InChIKeyMTVTXFCALWLQPS-UHFFFAOYSA-N
MW253.70 g/mol
LogP4.07
Rot. Bonds1

About 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde

2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde (PubChem CID 3828991) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde
PubChem CID3828991
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde
SMILESCC(C)(C)c1[nH]c2c(F)cc(Cl)cc2c1C=O
InChIInChI=1S/C13H13ClFNO/c1-13(2,3)12-9(6-17)8-4-7(14)5-10(15)11(8)16-12/h4-6,16H,1-3H3
InChIKeyMTVTXFCALWLQPS-UHFFFAOYSA-N
XLogP4.07
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 54.07
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
5-chloro-2-cyclopropyl-7-fluoro-1H-indole-3-carbaldehyde
CID 123644436
5-chloro-2-(2,5-dimethylthiophen-3-yl)-7-fluoro-1H-indole-3-carbaldehyde
CID 3844698
2-tert-butyl-7-chloro-1H-indole-3-carbaldehyde
CID 3796978
5-chloro-2-(2-chlorophenyl)-7-fluoro-1H-indole-3-carbaldehyde
CID 3370647
5-chloro-2-(3-chlorophenyl)-7-fluoro-1H-indole-3-carbaldehyde
CID 3730627
5,7-dichloro-2-methyl-1H-indole-3-carbaldehyde
CID 65335092
7-chloro-5-fluoro-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 61382713
2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde
CID 3538847
6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 146381956
2-tert-butyl-3-formyl-N,N-dimethyl-1H-indole-5-sulfonamide
CID 3802955
6-chloro-8-fluoro-3-(4-fluorophenyl)sulfonyl-1H-quinolin-4-one
CID 46507316

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde?
The IUPAC name of 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde (CID 3828991) is 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde is CC(C)(C)c1[nH]c2c(F)cc(Cl)cc2c1C=O.
What is the InChIKey of 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde?
The InChIKey is MTVTXFCALWLQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-13(2,3)12-9(6-17)8-4-7(14)5-10(15)11(8)16-12/h4-6,16H,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde?
2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde has a molecular weight of 253.70 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-7-fluoro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3828991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).