6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide

C31H35N5O6 — CID 90349032

About 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide

6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide (PubChem CID 90349032) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
• PubChem CID: 90349032
• Molecular Formula: C31H35N5O6
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.26
• IUPAC Name: 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
• SMILES: CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cc2)c1
• InChI: InChI=1S/C31H35N5O6/c1-3-40-14-15-41-27-18-26-23(9-13-36(26)31(39)32-2)16-28(27)42-25-8-11-33-29(17-25)34-30(38)22-6-4-21(5-7-22)19-35-12-10-24(37)20-35/h4-9,11,13,16-18,24,37H,3,10,12,14-15,19-20H2,1-2H3,(H,32,39)(H,33,34,38)/t24-/m0/s1
• InChIKey: HZCQRDMHIZZLSG-DEOSSOPVSA-N
• XLogP: 4.25
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?

The IUPAC name of 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide (CID 90349032) is 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide.

What is the SMILES notation for 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?

The canonical SMILES for 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide is CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cc2)c1.

What is the InChIKey of 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?

The InChIKey is HZCQRDMHIZZLSG-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-3-40-14-15-41-27-18-26-23(9-13-36(26)31(39)32-2)16-28(27)42-25-8-11-33-29(17-25)34-30(38)22-6-4-21(5-7-22)19-35-12-10-24(37)20-35/h4-9,11,13,16-18,24,37H,3,10,12,14-15,19-20H2,1-2H3,(H,32,39)(H,33,34,38)/t24-/m0/s1.

What are the key properties of 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?

6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide has a molecular weight of 573.65 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide is sourced from PubChem (CID 90349032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).