3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole

C24H29ClFN — CID 168972759

IUPAC3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole
SMILESCCCCc1ccc(C(C)c2[nH]c3cc(F)c(Cl)cc3c2CCCC)cc1
InChIInChI=1S/C24H29ClFN/c1-4-6-8-17-10-12-18(13-11-17)16(3)24-19(9-7-5-2)20-14-21(25)22(26)15-23(20)27-24/h10-16,27H,4-9H2,1-3H3
InChIKeyNCEWYJLUKVUSGW-UHFFFAOYSA-N
MW385.95 g/mol
LogP7.80
Rot. Bonds8

About 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole

3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole (PubChem CID 168972759) has the molecular formula C24H29ClFN and a molecular weight of 385.95 g/mol. Its IUPAC name is 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole.

Molecular Properties

Compound Name3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole
PubChem CID168972759
Molecular FormulaC24H29ClFN
Molecular Weight385.95 g/mol
Exact Mass385.20
IUPAC Name3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole
SMILESCCCCc1ccc(C(C)c2[nH]c3cc(F)c(Cl)cc3c2CCCC)cc1
InChIInChI=1S/C24H29ClFN/c1-4-6-8-17-10-12-18(13-11-17)16(3)24-19(9-7-5-2)20-14-21(25)22(26)15-23(20)27-24/h10-16,27H,4-9H2,1-3H3
InChIKeyNCEWYJLUKVUSGW-UHFFFAOYSA-N
XLogP7.80
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.95
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
CID 168972363
3-butyl-5-chloro-2-[1-(4-propylphenyl)ethyl]-1H-indole
CID 168972622
CID 168972349
CID 168972349
3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
CID 168972420
N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43119123
4-butyl-1-chloro-2-fluorobenzene
CID 20755408
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641
3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972315
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63431388
N-[(4-butylphenyl)-(4-fluorophenyl)methyl]ethanamine
CID 43491214

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole?
The IUPAC name of 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole (CID 168972759) is 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole.
What is the SMILES notation for 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole?
The canonical SMILES for 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole is CCCCc1ccc(C(C)c2[nH]c3cc(F)c(Cl)cc3c2CCCC)cc1.
What is the InChIKey of 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole?
The InChIKey is NCEWYJLUKVUSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN/c1-4-6-8-17-10-12-18(13-11-17)16(3)24-19(9-7-5-2)20-14-21(25)22(26)15-23(20)27-24/h10-16,27H,4-9H2,1-3H3.
What are the key properties of 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole?
3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole has a molecular weight of 385.95 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole is sourced from PubChem (CID 168972759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).