5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

C33H40N6O3 — CID 118900989

About 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (PubChem CID 118900989) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
• PubChem CID: 118900989
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
• SMILES: CNC(=O)n1ccc2cc(N(CCOC)c3ccnc(NC(=O)c4ccc(C5CCN(C(C)C)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C33H40N6O3/c1-23(2)37-16-12-25(13-17-37)24-5-7-26(8-6-24)32(40)36-31-22-29(11-15-35-31)38(19-20-42-4)28-9-10-30-27(21-28)14-18-39(30)33(41)34-3/h5-11,14-15,18,21-23,25H,12-13,16-17,19-20H2,1-4H3,(H,34,41)(H,35,36,40)
• InChIKey: WTOQDTQZBVEQOI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?

The IUPAC name of 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (CID 118900989) is 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.

What is the SMILES notation for 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?

The canonical SMILES for 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(CCOC)c3ccnc(NC(=O)c4ccc(C5CCN(C(C)C)CC5)cc4)c3)ccc21.

What is the InChIKey of 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?

The InChIKey is WTOQDTQZBVEQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-23(2)37-16-12-25(13-17-37)24-5-7-26(8-6-24)32(40)36-31-22-29(11-15-35-31)38(19-20-42-4)28-9-10-30-27(21-28)14-18-39(30)33(41)34-3/h5-11,14-15,18,21-23,25H,12-13,16-17,19-20H2,1-4H3,(H,34,41)(H,35,36,40).

What are the key properties of 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?

5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118900989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).