3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

C21H23N3O — CID 46224759

IUPAC3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1ccccc1
InChIInChI=1S/C21H23N3O/c1-14-7-8-18-17(13-14)16-10-12-24(19(25)9-11-22)21(20(16)23-18)15-5-3-2-4-6-15/h2-8,13,21,23H,9-12,22H2,1H3
InChIKeyDJHNMCPRBYIBLB-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.30
Rot. Bonds3

About 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (PubChem CID 46224759) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
PubChem CID46224759
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1ccccc1
InChIInChI=1S/C21H23N3O/c1-14-7-8-18-17(13-14)16-10-12-24(19(25)9-11-22)21(20(16)23-18)15-5-3-2-4-6-15/h2-8,13,21,23H,9-12,22H2,1H3
InChIKeyDJHNMCPRBYIBLB-UHFFFAOYSA-N
XLogP3.30
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
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 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The IUPAC name of 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (CID 46224759) is 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1ccccc1.
What is the InChIKey of 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The InChIKey is DJHNMCPRBYIBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-14-7-8-18-17(13-14)16-10-12-24(19(25)9-11-22)21(20(16)23-18)15-5-3-2-4-6-15/h2-8,13,21,23H,9-12,22H2,1H3.
What are the key properties of 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one has a molecular weight of 333.44 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 46224759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).