1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone

C21H31N3O — CID 70515514

IUPAC1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
SMILESCCCCNCCCC1c2c(c3ccccc3n2C)CCN1C(C)=O
InChIInChI=1S/C21H31N3O/c1-4-5-13-22-14-8-11-20-21-18(12-15-24(20)16(2)25)17-9-6-7-10-19(17)23(21)3/h6-7,9-10,20,22H,4-5,8,11-15H2,1-3H3
InChIKeyCSFPDCKBANSIDY-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.79
Rot. Bonds7

About 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone

1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 70515514) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
PubChem CID70515514
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
SMILESCCCCNCCCC1c2c(c3ccccc3n2C)CCN1C(C)=O
InChIInChI=1S/C21H31N3O/c1-4-5-13-22-14-8-11-20-21-18(12-15-24(20)16(2)25)17-9-6-7-10-19(17)23(21)3/h6-7,9-10,20,22H,4-5,8,11-15H2,1-3H3
InChIKeyCSFPDCKBANSIDY-UHFFFAOYSA-N
XLogP3.79
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone (CID 70515514) is 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone is CCCCNCCCC1c2c(c3ccccc3n2C)CCN1C(C)=O.
What is the InChIKey of 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is CSFPDCKBANSIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-4-5-13-22-14-8-11-20-21-18(12-15-24(20)16(2)25)17-9-6-7-10-19(17)23(21)3/h6-7,9-10,20,22H,4-5,8,11-15H2,1-3H3.
What are the key properties of 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone?
1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 70515514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).