N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline

C19H16BrFN2 — CID 130346056

IUPACN-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline
SMILESCCc1c(C#CCNc2ccc(F)cc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H16BrFN2/c1-2-16-17-12-13(20)5-10-19(17)23-18(16)4-3-11-22-15-8-6-14(21)7-9-15/h5-10,12,22-23H,2,11H2,1H3
InChIKeyCSICCEGJMBFMTF-UHFFFAOYSA-N
MW371.25 g/mol
LogP5.10
Rot. Bonds3

About N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline

N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline (PubChem CID 130346056) has the molecular formula C19H16BrFN2 and a molecular weight of 371.25 g/mol. Its IUPAC name is N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline
PubChem CID130346056
Molecular FormulaC19H16BrFN2
Molecular Weight371.25 g/mol
Exact Mass370.05
IUPAC NameN-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline
SMILESCCc1c(C#CCNc2ccc(F)cc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H16BrFN2/c1-2-16-17-12-13(20)5-10-19(17)23-18(16)4-3-11-22-15-8-6-14(21)7-9-15/h5-10,12,22-23H,2,11H2,1H3
InChIKeyCSICCEGJMBFMTF-UHFFFAOYSA-N
XLogP5.10
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.25
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-fluoro-2-methylsulfanyl-1H-indole
CID 146400396
(5-bromo-2-ethyl-1H-indol-3-yl)methanamine
CID 83678398
1-(3-ethyl-5-fluoro-1H-indol-2-yl)-N-methylmethanamine
CID 84620713
5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 146443765
3,6-dibromo-1-ethyl-9H-carbazole
CID 172559525
5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
CID 16661936
3-(2-aminoethyl)-5-bromo-N,N-dimethyl-1H-indol-2-amine
CID 170868928
5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
CID 171468263
[5-bromo-2-(trifluoromethyl)-1H-indol-3-yl]methanamine
CID 84643873
5-(5-bromo-3-ethyl-1H-indol-2-yl)-N-(2-phenylethyl)-1,3,4-oxadiazol-2-amine
CID 146443786
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-fluoro-N-heptylaniline
CID 43129312

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline?
The IUPAC name of N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline (CID 130346056) is N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline.
What is the SMILES notation for N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline?
The canonical SMILES for N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline is CCc1c(C#CCNc2ccc(F)cc2)[nH]c2ccc(Br)cc12.
What is the InChIKey of N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline?
The InChIKey is CSICCEGJMBFMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2/c1-2-16-17-12-13(20)5-10-19(17)23-18(16)4-3-11-22-15-8-6-14(21)7-9-15/h5-10,12,22-23H,2,11H2,1H3.
What are the key properties of N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline?
N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline has a molecular weight of 371.25 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline is sourced from PubChem (CID 130346056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).