[3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride

C23H28ClFN2O2 — CID 21313417

IUPAC[3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
SMILESCOc1ccc2c(c1)c(CCNC(C)(C)C)c(C)n2C(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H27FN2O2.ClH/c1-15-19(12-13-25-23(2,3)4)20-14-18(28-5)10-11-21(20)26(15)22(27)16-6-8-17(24)9-7-16;/h6-11,14,25H,12-13H2,1-5H3;1H
InChIKeyLHDJAIFDARICPE-UHFFFAOYSA-N
MW418.94 g/mol
LogP5.14
Rot. Bonds5

About [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride

[3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride (PubChem CID 21313417) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
PubChem CID21313417
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Name[3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
SMILESCOc1ccc2c(c1)c(CCNC(C)(C)C)c(C)n2C(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H27FN2O2.ClH/c1-15-19(12-13-25-23(2,3)4)20-14-18(28-5)10-11-21(20)26(15)22(27)16-6-8-17(24)9-7-16;/h6-11,14,25H,12-13H2,1-5H3;1H
InChIKeyLHDJAIFDARICPE-UHFFFAOYSA-N
XLogP5.14
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.94
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 21313371
[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
CID 21313304
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
[3-[2-(4-cyclohexylpiperidin-1-yl)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
CID 21313326
[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
CID 11641115
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754
ethyl 4-[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]-2-oxobutanoate
CID 18995222
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 118618271
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
[3-[2-[di(propan-2-yl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-phenylmethanone
CID 21313355

Frequently Asked Questions

What is the IUPAC name of [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride (CID 21313417) is [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride is COc1ccc2c(c1)c(CCNC(C)(C)C)c(C)n2C(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride?
The InChIKey is LHDJAIFDARICPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2.ClH/c1-15-19(12-13-25-23(2,3)4)20-14-18(28-5)10-11-21(20)26(15)22(27)16-6-8-17(24)9-7-16;/h6-11,14,25H,12-13H2,1-5H3;1H.
What are the key properties of [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride?
[3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride has a molecular weight of 418.94 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 21313417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).