4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C19H16BrF6N3 — CID 4011886

IUPAC4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cncc(Br)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIInChI=1S/C19H16BrF6N3/c20-12-5-10(8-28-9-12)17-13(3-1-2-4-27)16-14(19(24,25)26)6-11(18(21,22)23)7-15(16)29-17/h5-9,29H,1-4,27H2
InChIKeyBVJVWBJLMUIGNJ-UHFFFAOYSA-N
MW480.25 g/mol
LogP6.31
Rot. Bonds5

About 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4011886) has the molecular formula C19H16BrF6N3 and a molecular weight of 480.25 g/mol. Its IUPAC name is 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4011886
Molecular FormulaC19H16BrF6N3
Molecular Weight480.25 g/mol
Exact Mass479.04
IUPAC Name4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cncc(Br)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIInChI=1S/C19H16BrF6N3/c20-12-5-10(8-28-9-12)17-13(3-1-2-4-27)16-14(19(24,25)26)6-11(18(21,22)23)7-15(16)29-17/h5-9,29H,1-4,27H2
InChIKeyBVJVWBJLMUIGNJ-UHFFFAOYSA-N
XLogP6.31
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.25
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3891467
4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4310336
4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4315259
4-[2-(5-bromo-3-pyridinyl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 3359187
4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4647984
4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3899976
4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 4012786
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
2-(5-bromo-3-pyridinyl)-3-(trifluoromethyl)-1H-indole
CID 58215716
4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4235880
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4011886) is 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cncc(Br)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12.
What is the InChIKey of 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is BVJVWBJLMUIGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF6N3/c20-12-5-10(8-28-9-12)17-13(3-1-2-4-27)16-14(19(24,25)26)6-11(18(21,22)23)7-15(16)29-17/h5-9,29H,1-4,27H2.
What are the key properties of 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 480.25 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4011886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).