4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine

C18H16Cl3FN2 — CID 3543378

IUPAC4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(F)cc2Cl)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C18H16Cl3FN2/c19-14-7-6-12-11(3-1-2-8-23)17(24-18(12)16(14)21)13-5-4-10(22)9-15(13)20/h4-7,9,24H,1-3,8,23H2
InChIKeyKDDPUWCMTSZDHB-UHFFFAOYSA-N
MW385.70 g/mol
LogP6.22
Rot. Bonds5

About 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine

4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3543378) has the molecular formula C18H16Cl3FN2 and a molecular weight of 385.70 g/mol. Its IUPAC name is 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3543378
Molecular FormulaC18H16Cl3FN2
Molecular Weight385.70 g/mol
Exact Mass384.04
IUPAC Name4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(F)cc2Cl)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C18H16Cl3FN2/c19-14-7-6-12-11(3-1-2-8-23)17(24-18(12)16(14)21)13-5-4-10(22)9-15(13)20/h4-7,9,24H,1-3,8,23H2
InChIKeyKDDPUWCMTSZDHB-UHFFFAOYSA-N
XLogP6.22
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.70
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine (CID 3543378) is 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(F)cc2Cl)[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is KDDPUWCMTSZDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3FN2/c19-14-7-6-12-11(3-1-2-8-23)17(24-18(12)16(14)21)13-5-4-10(22)9-15(13)20/h4-7,9,24H,1-3,8,23H2.
What are the key properties of 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine?
4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 385.70 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dichloro-2-(2-chloro-4-fluorophenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3543378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).