4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline

C19H16ClFN2 — CID 175826801

IUPAC4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline
SMILESCCn1c(C#CCNc2ccc(Cl)c(F)c2)cc2ccccc21
InChIInChI=1S/C19H16ClFN2/c1-2-23-16(12-14-6-3-4-8-19(14)23)7-5-11-22-15-9-10-17(20)18(21)13-15/h3-4,6,8-10,12-13,22H,2,11H2,1H3
InChIKeyLZZLNBPNPZHDSZ-UHFFFAOYSA-N
MW326.80 g/mol
LogP4.92
Rot. Bonds3

About 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline

4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline (PubChem CID 175826801) has the molecular formula C19H16ClFN2 and a molecular weight of 326.80 g/mol. Its IUPAC name is 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline
PubChem CID175826801
Molecular FormulaC19H16ClFN2
Molecular Weight326.80 g/mol
Exact Mass326.10
IUPAC Name4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline
SMILESCCn1c(C#CCNc2ccc(Cl)c(F)c2)cc2ccccc21
InChIInChI=1S/C19H16ClFN2/c1-2-23-16(12-14-6-3-4-8-19(14)23)7-5-11-22-15-9-10-17(20)18(21)13-15/h3-4,6,8-10,12-13,22H,2,11H2,1H3
InChIKeyLZZLNBPNPZHDSZ-UHFFFAOYSA-N
XLogP4.92
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline?
The IUPAC name of 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline (CID 175826801) is 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline?
The canonical SMILES for 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline is CCn1c(C#CCNc2ccc(Cl)c(F)c2)cc2ccccc21.
What is the InChIKey of 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline?
The InChIKey is LZZLNBPNPZHDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2/c1-2-23-16(12-14-6-3-4-8-19(14)23)7-5-11-22-15-9-10-17(20)18(21)13-15/h3-4,6,8-10,12-13,22H,2,11H2,1H3.
What are the key properties of 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline?
4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline has a molecular weight of 326.80 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline is sourced from PubChem (CID 175826801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).