N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline

C24H28FN3 — CID 130353026

IUPACN-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
SMILESCCN(CC)Cc1ccc2c(c1)cc(C#CCNc1ccc(F)cc1)n2CC
InChIInChI=1S/C24H28FN3/c1-4-27(5-2)18-19-9-14-24-20(16-19)17-23(28(24)6-3)8-7-15-26-22-12-10-21(25)11-13-22/h9-14,16-17,26H,4-6,15,18H2,1-3H3
InChIKeyNNYPGEZFKFWMFF-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.11
Rot. Bonds7

About N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline

N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline (PubChem CID 130353026) has the molecular formula C24H28FN3 and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
PubChem CID130353026
Molecular FormulaC24H28FN3
Molecular Weight377.51 g/mol
Exact Mass377.23
IUPAC NameN-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
SMILESCCN(CC)Cc1ccc2c(c1)cc(C#CCNc1ccc(F)cc1)n2CC
InChIInChI=1S/C24H28FN3/c1-4-27(5-2)18-19-9-14-24-20(16-19)17-23(28(24)6-3)8-7-15-26-22-12-10-21(25)11-13-22/h9-14,16-17,26H,4-6,15,18H2,1-3H3
InChIKeyNNYPGEZFKFWMFF-UHFFFAOYSA-N
XLogP5.11
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?
The IUPAC name of N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline (CID 130353026) is N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline.
What is the SMILES notation for N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?
The canonical SMILES for N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline is CCN(CC)Cc1ccc2c(c1)cc(C#CCNc1ccc(F)cc1)n2CC.
What is the InChIKey of N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?
The InChIKey is NNYPGEZFKFWMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3/c1-4-27(5-2)18-19-9-14-24-20(16-19)17-23(28(24)6-3)8-7-15-26-22-12-10-21(25)11-13-22/h9-14,16-17,26H,4-6,15,18H2,1-3H3.
What are the key properties of N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?
N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline has a molecular weight of 377.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline is sourced from PubChem (CID 130353026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).