3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide

C31H39N5O — CID 11156231

IUPAC3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide
SMILESCN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C31H39N5O/c1-36(20-8-18-32-30(37)17-16-23-22-34-27-13-5-2-10-24(23)27)21-9-19-33-31-25-11-3-6-14-28(25)35-29-15-7-4-12-26(29)31/h2-3,5-6,10-11,13-14,22,34H,4,7-9,12,15-21H2,1H3,(H,32,37)(H,33,35)
InChIKeyYIFIESCJSCAHBP-UHFFFAOYSA-N
MW497.69 g/mol
LogP5.47
Rot. Bonds12

About 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide

3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide (PubChem CID 11156231) has the molecular formula C31H39N5O and a molecular weight of 497.69 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide
PubChem CID11156231
Molecular FormulaC31H39N5O
Molecular Weight497.69 g/mol
Exact Mass497.32
IUPAC Name3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide
SMILESCN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C31H39N5O/c1-36(20-8-18-32-30(37)17-16-23-22-34-27-13-5-2-10-24(23)27)21-9-19-33-31-25-11-3-6-14-28(25)35-29-15-7-4-12-26(29)31/h2-3,5-6,10-11,13-14,22,34H,4,7-9,12,15-21H2,1H3,(H,32,37)(H,33,35)
InChIKeyYIFIESCJSCAHBP-UHFFFAOYSA-N
XLogP5.47
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide?
The IUPAC name of 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide (CID 11156231) is 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide.
What is the SMILES notation for 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide?
The canonical SMILES for 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide is CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide?
The InChIKey is YIFIESCJSCAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O/c1-36(20-8-18-32-30(37)17-16-23-22-34-27-13-5-2-10-24(23)27)21-9-19-33-31-25-11-3-6-14-28(25)35-29-15-7-4-12-26(29)31/h2-3,5-6,10-11,13-14,22,34H,4,7-9,12,15-21H2,1H3,(H,32,37)(H,33,35).
What are the key properties of 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide?
3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide has a molecular weight of 497.69 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-N-[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]propanamide is sourced from PubChem (CID 11156231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).