(3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine

C36H41FN6 — CID 145249927

About (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine

(3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine (PubChem CID 145249927) has the molecular formula C36H41FN6 and a molecular weight of 576.76 g/mol. Its IUPAC name is (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145249927
• Molecular Formula: C36H41FN6
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.34
• IUPAC Name: (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine
• SMILES: [H]/N=C(\C(=C)/C(N)=C\C=C(/C)c1cncc(CCCN2CCCC2)c1)c1cc2c(-c3cc(F)cc(CNC)c3)cccc2[nH]1
• InChI: InChI=1S/C36H41FN6/c1-24(29-16-26(22-41-23-29)8-7-15-43-13-4-5-14-43)11-12-33(38)25(2)36(39)35-20-32-31(9-6-10-34(32)42-35)28-17-27(21-40-3)18-30(37)19-28/h6,9-12,16-20,22-23,39-40,42H,2,4-5,7-8,13-15,21,38H2,1,3H3/b24-11+,33-12+,39-36+
• InChIKey: UGOZVTJKOCVDRL-ZTYIUXSOSA-N
• XLogP: 6.99
• TPSA: 93.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine (CID 145249927) is (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine is [H]/N=C(\C(=C)/C(N)=C\C=C(/C)c1cncc(CCCN2CCCC2)c1)c1cc2c(-c3cc(F)cc(CNC)c3)cccc2[nH]1.

What is the InChIKey of (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine?

The InChIKey is UGOZVTJKOCVDRL-ZTYIUXSOSA-N. The full InChI is InChI=1S/C36H41FN6/c1-24(29-16-26(22-41-23-29)8-7-15-43-13-4-5-14-43)11-12-33(38)25(2)36(39)35-20-32-31(9-6-10-34(32)42-35)28-17-27(21-40-3)18-30(37)19-28/h6,9-12,16-20,22-23,39-40,42H,2,4-5,7-8,13-15,21,38H2,1,3H3/b24-11+,33-12+,39-36+.

What are the key properties of (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine?

(3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine has a molecular weight of 576.76 g/mol, XLogP of 6.99, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145249927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).