5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide

C35H44N6O4 — CID 118901027

About 5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide

5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide (PubChem CID 118901027) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is 5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide
• PubChem CID: 118901027
• Molecular Formula: C35H44N6O4
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.34
• IUPAC Name: 5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide
• SMILES: CNC(=O)n1ccc2cc(N(CCOC(C)C)c3ccnc(NC(=O)c4ccc(C5CCN(C(C)CO)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C35H44N6O4/c1-24(2)45-20-19-40(30-9-10-32-29(21-30)14-18-41(32)35(44)36-4)31-11-15-37-33(22-31)38-34(43)28-7-5-26(6-8-28)27-12-16-39(17-13-27)25(3)23-42/h5-11,14-15,18,21-22,24-25,27,42H,12-13,16-17,19-20,23H2,1-4H3,(H,36,44)(H,37,38,43)
• InChIKey: BVOAQHWSQFAFEP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 111.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide (CID 118901027) is 5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide.

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

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

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

The InChIKey is BVOAQHWSQFAFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O4/c1-24(2)45-20-19-40(30-9-10-32-29(21-30)14-18-41(32)35(44)36-4)31-11-15-37-33(22-31)38-34(43)28-7-5-26(6-8-28)27-12-16-39(17-13-27)25(3)23-42/h5-11,14-15,18,21-22,24-25,27,42H,12-13,16-17,19-20,23H2,1-4H3,(H,36,44)(H,37,38,43).

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

5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide has a molecular weight of 612.78 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-(2-propan-2-yloxyethyl)amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118901027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).