1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide

C29H31N5O — CID 88848680

IUPAC1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide
SMILESC=C/C=C(\C=C)C(CNC(=O)c1cn(-c2ncccc2C#N)c2cccc(C)c12)N1CCCCC1
InChIInChI=1S/C29H31N5O/c1-4-11-22(5-2)26(33-16-7-6-8-17-33)19-32-29(35)24-20-34(25-14-9-12-21(3)27(24)25)28-23(18-30)13-10-15-31-28/h4-5,9-15,20,26H,1-2,6-8,16-17,19H2,3H3,(H,32,35)/b22-11+
InChIKeyBVFBNXAIBIGEDO-SSDVNMTOSA-N
MW465.60 g/mol
LogP5.09
Rot. Bonds8

About 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide

1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide (PubChem CID 88848680) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide
PubChem CID88848680
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide
SMILESC=C/C=C(\C=C)C(CNC(=O)c1cn(-c2ncccc2C#N)c2cccc(C)c12)N1CCCCC1
InChIInChI=1S/C29H31N5O/c1-4-11-22(5-2)26(33-16-7-6-8-17-33)19-32-29(35)24-20-34(25-14-9-12-21(3)27(24)25)28-23(18-30)13-10-15-31-28/h4-5,9-15,20,26H,1-2,6-8,16-17,19H2,3H3,(H,32,35)/b22-11+
InChIKeyBVFBNXAIBIGEDO-SSDVNMTOSA-N
XLogP5.09
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide?
The IUPAC name of 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide (CID 88848680) is 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide.
What is the SMILES notation for 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide?
The canonical SMILES for 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide is C=C/C=C(\C=C)C(CNC(=O)c1cn(-c2ncccc2C#N)c2cccc(C)c12)N1CCCCC1.
What is the InChIKey of 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide?
The InChIKey is BVFBNXAIBIGEDO-SSDVNMTOSA-N. The full InChI is InChI=1S/C29H31N5O/c1-4-11-22(5-2)26(33-16-7-6-8-17-33)19-32-29(35)24-20-34(25-14-9-12-21(3)27(24)25)28-23(18-30)13-10-15-31-28/h4-5,9-15,20,26H,1-2,6-8,16-17,19H2,3H3,(H,32,35)/b22-11+.
What are the key properties of 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide?
1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide is sourced from PubChem (CID 88848680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).