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

C28H31N5O6S — CID 90349030

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

5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide (PubChem CID 90349030) has the molecular formula C28H31N5O6S and a molecular weight of 565.65 g/mol. Its IUPAC name is 5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide
• PubChem CID: 90349030
• Molecular Formula: C28H31N5O6S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.20
• IUPAC Name: 5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide
• SMILES: CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CC[C@H](O)C5)s4)c3)c(OCCOC)cc21
• InChI: InChI=1S/C28H31N5O6S/c1-29-28(36)33-10-6-18-13-24(23(15-22(18)33)38-12-11-37-2)39-20-5-8-30-26(14-20)31-27(35)25-4-3-21(40-25)17-32-9-7-19(34)16-32/h3-6,8,10,13-15,19,34H,7,9,11-12,16-17H2,1-2H3,(H,29,36)(H,30,31,35)/t19-/m0/s1
• InChIKey: QISVQHBZQNTWIT-IBGZPJMESA-N
• XLogP: 3.92
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide (CID 90349030) is 5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide.

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

The canonical SMILES for 5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CC[C@H](O)C5)s4)c3)c(OCCOC)cc21.

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

The InChIKey is QISVQHBZQNTWIT-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31N5O6S/c1-29-28(36)33-10-6-18-13-24(23(15-22(18)33)38-12-11-37-2)39-20-5-8-30-26(14-20)31-27(35)25-4-3-21(40-25)17-32-9-7-19(34)16-32/h3-6,8,10,13-15,19,34H,7,9,11-12,16-17H2,1-2H3,(H,29,36)(H,30,31,35)/t19-/m0/s1.

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

5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide is sourced from PubChem (CID 90349030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).