tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate

C20H17ClFNO3 — CID 102125888

IUPACtert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C=O)c(-c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C20H17ClFNO3/c1-20(2,3)26-19(25)23-16-9-8-12(21)10-14(16)18(17(23)11-24)13-6-4-5-7-15(13)22/h4-11H,1-3H3
InChIKeyCUPHLPGWVLMJAK-UHFFFAOYSA-N
MW373.81 g/mol
LogP5.70
Rot. Bonds2

About tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate

tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate (PubChem CID 102125888) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate
PubChem CID102125888
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Nametert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C=O)c(-c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C20H17ClFNO3/c1-20(2,3)26-19(25)23-16-9-8-12(21)10-14(16)18(17(23)11-24)13-6-4-5-7-15(13)22/h4-11H,1-3H3
InChIKeyCUPHLPGWVLMJAK-UHFFFAOYSA-N
XLogP5.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.81
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 684323
1-(5-chloro-3-phenyl-1H-indol-2-yl)ethanone
CID 12258607
1-Boc-2-Chloro-3-formyl-indole
CID 405276
6-Chloro-9-ethyl-9H-carbazole-3-carbaldehyde
CID 14222134
5-Chloro-1,3-dimethylindol-2-yl 4-methylpiperazinyl ketone
CID 16646014
Ethyl 1-(5-chloro-4-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxylate
CID 145980014
[5-Chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 155524324
5-Chloro-1-methyl-3-phenylindole-2-carboxamide
CID 70581519
tert-butyl 2-[(1R)-1-(4-fluorophenyl)ethyl]-3-formylindole-1-carboxylate
CID 101910466
5-Chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde
CID 102107222
5-Chloro-1-(cyclopropylmethyl)-3-(2-fluorophenyl)indole-2-carboxamide
CID 134990540
5-Chloro-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde
CID 135067396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate (CID 102125888) is tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate is CC(C)(C)OC(=O)n1c(C=O)c(-c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate?
The InChIKey is CUPHLPGWVLMJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-20(2,3)26-19(25)23-16-9-8-12(21)10-14(16)18(17(23)11-24)13-6-4-5-7-15(13)22/h4-11H,1-3H3.
What are the key properties of tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate?
tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate has a molecular weight of 373.81 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate is sourced from PubChem (CID 102125888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).