2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

C29H29N3O2 — CID 23544253

IUPAC2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2c([nH]c3c(O)cccc23)C1
InChIInChI=1S/C29H29N3O2/c33-27-15-8-14-25-24-16-18-32(20-26(24)31-28(25)27)19-22-12-4-5-13-23(22)29(34)30-17-7-6-11-21-9-2-1-3-10-21/h1-6,8-15,31,33H,7,16-20H2,(H,30,34)/b11-6+
InChIKeyINCSEQRNKFLDNS-IZZDOVSWSA-N
MW451.57 g/mol
LogP5.27
Rot. Bonds7

About 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (PubChem CID 23544253) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
PubChem CID23544253
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2c([nH]c3c(O)cccc23)C1
InChIInChI=1S/C29H29N3O2/c33-27-15-8-14-25-24-16-18-32(20-26(24)31-28(25)27)19-22-12-4-5-13-23(22)29(34)30-17-7-6-11-21-9-2-1-3-10-21/h1-6,8-15,31,33H,7,16-20H2,(H,30,34)/b11-6+
InChIKeyINCSEQRNKFLDNS-IZZDOVSWSA-N
XLogP5.27
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.27
H-Bond Donors ≤ 53
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 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The IUPAC name of 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (CID 23544253) is 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The canonical SMILES for 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2c([nH]c3c(O)cccc23)C1.
What is the InChIKey of 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The InChIKey is INCSEQRNKFLDNS-IZZDOVSWSA-N. The full InChI is InChI=1S/C29H29N3O2/c33-27-15-8-14-25-24-16-18-32(20-26(24)31-28(25)27)19-22-12-4-5-13-23(22)29(34)30-17-7-6-11-21-9-2-1-3-10-21/h1-6,8-15,31,33H,7,16-20H2,(H,30,34)/b11-6+.
What are the key properties of 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide has a molecular weight of 451.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is sourced from PubChem (CID 23544253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).