1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine

C28H36N4 — CID 130353006

IUPAC1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCCn1c(C#CCNc2ccc(C)cc2)cc2c(CN3CCC(N(C)C)CC3)cccc21
InChIInChI=1S/C28H36N4/c1-5-32-26(9-7-17-29-24-13-11-22(2)12-14-24)20-27-23(8-6-10-28(27)32)21-31-18-15-25(16-19-31)30(3)4/h6,8,10-14,20,25,29H,5,15-19,21H2,1-4H3
InChIKeyMHSCLUATODHDAF-UHFFFAOYSA-N
MW428.62 g/mol
LogP4.96
Rot. Bonds6

About 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine

1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 130353006) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
PubChem CID130353006
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCCn1c(C#CCNc2ccc(C)cc2)cc2c(CN3CCC(N(C)C)CC3)cccc21
InChIInChI=1S/C28H36N4/c1-5-32-26(9-7-17-29-24-13-11-22(2)12-14-24)20-27-23(8-6-10-28(27)32)21-31-18-15-25(16-19-31)30(3)4/h6,8,10-14,20,25,29H,5,15-19,21H2,1-4H3
InChIKeyMHSCLUATODHDAF-UHFFFAOYSA-N
XLogP4.96
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine (CID 130353006) is 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine is CCn1c(C#CCNc2ccc(C)cc2)cc2c(CN3CCC(N(C)C)CC3)cccc21.
What is the InChIKey of 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is MHSCLUATODHDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-5-32-26(9-7-17-29-24-13-11-22(2)12-14-24)20-27-23(8-6-10-28(27)32)21-31-18-15-25(16-19-31)30(3)4/h6,8,10-14,20,25,29H,5,15-19,21H2,1-4H3.
What are the key properties of 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine?
1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 428.62 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 130353006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).