5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide

C32H36FN5O4 — CID 90344130

About 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide

5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide (PubChem CID 90344130) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide
• PubChem CID: 90344130
• Molecular Formula: C32H36FN5O4
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.28
• IUPAC Name: 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide
• SMILES: CCN1CCC(c2ccc(C(=O)Nc3cc(Oc4cc5cc(C)n(C(N)=O)c5cc4OCCCF)ccn3)cc2)CC1
• InChI: InChI=1S/C32H36FN5O4/c1-3-37-14-10-23(11-15-37)22-5-7-24(8-6-22)31(39)36-30-19-26(9-13-35-30)42-29-18-25-17-21(2)38(32(34)40)27(25)20-28(29)41-16-4-12-33/h5-9,13,17-20,23H,3-4,10-12,14-16H2,1-2H3,(H2,34,40)(H,35,36,39)
• InChIKey: VUOGASAGGCLXNX-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide?

The IUPAC name of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide (CID 90344130) is 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide.

What is the SMILES notation for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide?

The canonical SMILES for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide is CCN1CCC(c2ccc(C(=O)Nc3cc(Oc4cc5cc(C)n(C(N)=O)c5cc4OCCCF)ccn3)cc2)CC1.

What is the InChIKey of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide?

The InChIKey is VUOGASAGGCLXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-3-37-14-10-23(11-15-37)22-5-7-24(8-6-22)31(39)36-30-19-26(9-13-35-30)42-29-18-25-17-21(2)38(32(34)40)27(25)20-28(29)41-16-4-12-33/h5-9,13,17-20,23H,3-4,10-12,14-16H2,1-2H3,(H2,34,40)(H,35,36,39).

What are the key properties of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide?

5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide is sourced from PubChem (CID 90344130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).