5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide

C30H34N6O3 — CID 118901290

About 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide

5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (PubChem CID 118901290) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
• PubChem CID: 118901290
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
• SMILES: CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(CN5CCC(CO)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C30H34N6O3/c1-31-30(39)36-16-12-24-17-25(7-8-27(24)36)34(2)26-9-13-32-28(18-26)33-29(38)23-5-3-21(4-6-23)19-35-14-10-22(20-37)11-15-35/h3-9,12-13,16-18,22,37H,10-11,14-15,19-20H2,1-2H3,(H,31,39)(H,32,33,38)
• InChIKey: FLXZPHMDXPWCMK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (CID 118901290) is 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.

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

The canonical SMILES for 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(CN5CCC(CO)CC5)cc4)c3)ccc21.

What is the InChIKey of 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

The InChIKey is FLXZPHMDXPWCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-31-30(39)36-16-12-24-17-25(7-8-27(24)36)34(2)26-9-13-32-28(18-26)33-29(38)23-5-3-21(4-6-23)19-35-14-10-22(20-37)11-15-35/h3-9,12-13,16-18,22,37H,10-11,14-15,19-20H2,1-2H3,(H,31,39)(H,32,33,38).

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

5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118901290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).