N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine

C28H35N3O — CID 53390336

IUPACN-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1cc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIInChI=1S/C28H35N3O/c1-4-14-29(2)22-26-20-25-21-27(10-11-28(25)30(26)3)32-18-17-31-15-12-24(13-16-31)19-23-8-6-5-7-9-23/h1,5-11,20-21,24H,12-19,22H2,2-3H3
InChIKeyDPUKGNVEMIXJJV-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.58
Rot. Bonds9

About N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine

N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine (PubChem CID 53390336) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
PubChem CID53390336
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC NameN-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1cc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIInChI=1S/C28H35N3O/c1-4-14-29(2)22-26-20-25-21-27(10-11-28(25)30(26)3)32-18-17-31-15-12-24(13-16-31)19-23-8-6-5-7-9-23/h1,5-11,20-21,24H,12-19,22H2,2-3H3
InChIKeyDPUKGNVEMIXJJV-UHFFFAOYSA-N
XLogP4.58
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
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 N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine (CID 53390336) is N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine is C#CCN(C)Cc1cc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2n1C.
What is the InChIKey of N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine?
The InChIKey is DPUKGNVEMIXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-4-14-29(2)22-26-20-25-21-27(10-11-28(25)30(26)3)32-18-17-31-15-12-24(13-16-31)19-23-8-6-5-7-9-23/h1,5-11,20-21,24H,12-19,22H2,2-3H3.
What are the key properties of N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine?
N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine has a molecular weight of 429.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-benzylpiperidin-1-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 53390336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).