N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline

C22H25N3 — CID 130353013

IUPACN-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline
SMILESCCn1c(C#CCNc2ccc(C)cc2)cc2cc(CNC)ccc21
InChIInChI=1S/C22H25N3/c1-4-25-21(6-5-13-24-20-10-7-17(2)8-11-20)15-19-14-18(16-23-3)9-12-22(19)25/h7-12,14-15,23-24H,4,13,16H2,1-3H3
InChIKeyWPUGFUTVFQGPGT-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.15
Rot. Bonds5

About N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline

N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline (PubChem CID 130353013) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline.

Molecular Properties

Compound NameN-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline
PubChem CID130353013
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC NameN-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline
SMILESCCn1c(C#CCNc2ccc(C)cc2)cc2cc(CNC)ccc21
InChIInChI=1S/C22H25N3/c1-4-25-21(6-5-13-24-20-10-7-17(2)8-11-20)15-19-14-18(16-23-3)9-12-22(19)25/h7-12,14-15,23-24H,4,13,16H2,1-3H3
InChIKeyWPUGFUTVFQGPGT-UHFFFAOYSA-N
XLogP4.15
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline?
The IUPAC name of N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline (CID 130353013) is N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline.
What is the SMILES notation for N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline?
The canonical SMILES for N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline is CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CNC)ccc21.
What is the InChIKey of N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline?
The InChIKey is WPUGFUTVFQGPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-4-25-21(6-5-13-24-20-10-7-17(2)8-11-20)15-19-14-18(16-23-3)9-12-22(19)25/h7-12,14-15,23-24H,4,13,16H2,1-3H3.
What are the key properties of N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline?
N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline has a molecular weight of 331.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline is sourced from PubChem (CID 130353013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).