2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine

C25H26N4S — CID 171639051

IUPAC2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine
SMILESC#CSn1c(C#CCNc2ccccc2)cc2c(NC3CCN(C)CC3)cccc21
InChIInChI=1S/C25H26N4S/c1-3-30-29-22(11-8-16-26-20-9-5-4-6-10-20)19-23-24(12-7-13-25(23)29)27-21-14-17-28(2)18-15-21/h1,4-7,9-10,12-13,19,21,26-27H,14-18H2,2H3
InChIKeyCBUVPLCXOXDKOP-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.70
Rot. Bonds5

About 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine

2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine (PubChem CID 171639051) has the molecular formula C25H26N4S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine.

Molecular Properties

Compound Name2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine
PubChem CID171639051
Molecular FormulaC25H26N4S
Molecular Weight414.58 g/mol
Exact Mass414.19
IUPAC Name2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine
SMILESC#CSn1c(C#CCNc2ccccc2)cc2c(NC3CCN(C)CC3)cccc21
InChIInChI=1S/C25H26N4S/c1-3-30-29-22(11-8-16-26-20-9-5-4-6-10-20)19-23-24(12-7-13-25(23)29)27-21-14-17-28(2)18-15-21/h1,4-7,9-10,12-13,19,21,26-27H,14-18H2,2H3
InChIKeyCBUVPLCXOXDKOP-UHFFFAOYSA-N
XLogP4.70
TPSA32.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine?
The IUPAC name of 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine (CID 171639051) is 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine.
What is the SMILES notation for 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine?
The canonical SMILES for 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine is C#CSn1c(C#CCNc2ccccc2)cc2c(NC3CCN(C)CC3)cccc21.
What is the InChIKey of 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine?
The InChIKey is CBUVPLCXOXDKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4S/c1-3-30-29-22(11-8-16-26-20-9-5-4-6-10-20)19-23-24(12-7-13-25(23)29)27-21-14-17-28(2)18-15-21/h1,4-7,9-10,12-13,19,21,26-27H,14-18H2,2H3.
What are the key properties of 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine?
2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine has a molecular weight of 414.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine is sourced from PubChem (CID 171639051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).