9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C28H45N5 — CID 86764087

IUPAC9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCCCN1CCc2c(n(CCCN3CCN(CCN4CCCCC4)CC3)c3ccccc23)C1
InChIInChI=1S/C28H45N5/c1-2-12-32-17-11-26-25-9-4-5-10-27(25)33(28(26)24-32)16-8-15-30-19-22-31(23-20-30)21-18-29-13-6-3-7-14-29/h4-5,9-10H,2-3,6-8,11-24H2,1H3
InChIKeyMIMCMBXBCBPGTJ-UHFFFAOYSA-N
MW451.70 g/mol
LogP3.90
Rot. Bonds9

About 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole

9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 86764087) has the molecular formula C28H45N5 and a molecular weight of 451.70 g/mol. Its IUPAC name is 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID86764087
Molecular FormulaC28H45N5
Molecular Weight451.70 g/mol
Exact Mass451.37
IUPAC Name9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCCCN1CCc2c(n(CCCN3CCN(CCN4CCCCC4)CC3)c3ccccc23)C1
InChIInChI=1S/C28H45N5/c1-2-12-32-17-11-26-25-9-4-5-10-27(25)33(28(26)24-32)16-8-15-30-19-22-31(23-20-30)21-18-29-13-6-3-7-14-29/h4-5,9-10H,2-3,6-8,11-24H2,1H3
InChIKeyMIMCMBXBCBPGTJ-UHFFFAOYSA-N
XLogP3.90
TPSA17.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 86764087) is 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole is CCCN1CCc2c(n(CCCN3CCN(CCN4CCCCC4)CC3)c3ccccc23)C1.
What is the InChIKey of 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is MIMCMBXBCBPGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5/c1-2-12-32-17-11-26-25-9-4-5-10-27(25)33(28(26)24-32)16-8-15-30-19-22-31(23-20-30)21-18-29-13-6-3-7-14-29/h4-5,9-10H,2-3,6-8,11-24H2,1H3.
What are the key properties of 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 451.70 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propyl]-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 86764087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).