N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine

C28H31N3 — CID 118724296

IUPACN-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine
SMILESCN(CCCN1CCc2c([nH]c3ccccc23)C1c1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H31N3/c1-30(21-22-11-4-2-5-12-22)18-10-19-31-20-17-25-24-15-8-9-16-26(24)29-27(25)28(31)23-13-6-3-7-14-23/h2-9,11-16,28-29H,10,17-21H2,1H3
InChIKeyYGMOUIUWBGYGMW-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.64
Rot. Bonds7

About N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine

N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine (PubChem CID 118724296) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine
PubChem CID118724296
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC NameN-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine
SMILESCN(CCCN1CCc2c([nH]c3ccccc23)C1c1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H31N3/c1-30(21-22-11-4-2-5-12-22)18-10-19-31-20-17-25-24-15-8-9-16-26(24)29-27(25)28(31)23-13-6-3-7-14-23/h2-9,11-16,28-29H,10,17-21H2,1H3
InChIKeyYGMOUIUWBGYGMW-UHFFFAOYSA-N
XLogP5.64
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine?
The IUPAC name of N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine (CID 118724296) is N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine?
The canonical SMILES for N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine is CN(CCCN1CCc2c([nH]c3ccccc23)C1c1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine?
The InChIKey is YGMOUIUWBGYGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-30(21-22-11-4-2-5-12-22)18-10-19-31-20-17-25-24-15-8-9-16-26(24)29-27(25)28(31)23-13-6-3-7-14-23/h2-9,11-16,28-29H,10,17-21H2,1H3.
What are the key properties of N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine?
N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine has a molecular weight of 409.58 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-amine is sourced from PubChem (CID 118724296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).