1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]

C28H36N4 — CID 3076353

IUPAC1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]
SMILESc1ccc(CN2CCC3(CC2)c2[nH]c4ccccc4c2CCN3CCN2CCCC2)cc1
InChIInChI=1S/C28H36N4/c1-2-8-23(9-3-1)22-31-18-13-28(14-19-31)27-25(24-10-4-5-11-26(24)29-27)12-17-32(28)21-20-30-15-6-7-16-30/h1-5,8-11,29H,6-7,12-22H2
InChIKeyARUOMJAWXPKGMU-UHFFFAOYSA-N
MW428.62 g/mol
LogP4.61
Rot. Bonds5

About 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]

1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine] (PubChem CID 3076353) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]
PubChem CID3076353
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]
SMILESc1ccc(CN2CCC3(CC2)c2[nH]c4ccccc4c2CCN3CCN2CCCC2)cc1
InChIInChI=1S/C28H36N4/c1-2-8-23(9-3-1)22-31-18-13-28(14-19-31)27-25(24-10-4-5-11-26(24)29-27)12-17-32(28)21-20-30-15-6-7-16-30/h1-5,8-11,29H,6-7,12-22H2
InChIKeyARUOMJAWXPKGMU-UHFFFAOYSA-N
XLogP4.61
TPSA25.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]?
The IUPAC name of 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine] (CID 3076353) is 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine].
What is the SMILES notation for 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]?
The canonical SMILES for 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine] is c1ccc(CN2CCC3(CC2)c2[nH]c4ccccc4c2CCN3CCN2CCCC2)cc1.
What is the InChIKey of 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]?
The InChIKey is ARUOMJAWXPKGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-2-8-23(9-3-1)22-31-18-13-28(14-19-31)27-25(24-10-4-5-11-26(24)29-27)12-17-32(28)21-20-30-15-6-7-16-30/h1-5,8-11,29H,6-7,12-22H2.
What are the key properties of 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]?
1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine] has a molecular weight of 428.62 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 3076353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).