N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine

C29H37N3O — CID 53378764

IUPACN-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIInChI=1S/C29H37N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h1,5-7,9-10,12-13,20-21,24H,8,11,14-19,22-23H2,2-3H3
InChIKeyADCBAOTWERXLAP-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.31
Rot. Bonds10

About N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine

N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine (PubChem CID 53378764) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
PubChem CID53378764
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC NameN-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIInChI=1S/C29H37N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h1,5-7,9-10,12-13,20-21,24H,8,11,14-19,22-23H2,2-3H3
InChIKeyADCBAOTWERXLAP-UHFFFAOYSA-N
XLogP5.31
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine (CID 53378764) is N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine is C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C.
What is the InChIKey of N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine?
The InChIKey is ADCBAOTWERXLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h1,5-7,9-10,12-13,20-21,24H,8,11,14-19,22-23H2,2-3H3.
What are the key properties of N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine?
N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine has a molecular weight of 443.64 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 53378764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).