[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone

C50H48Cl2N6O5 — CID 157452268

About [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone (PubChem CID 157452268) has the molecular formula C50H48Cl2N6O5 and a molecular weight of 883.88 g/mol. Its IUPAC name is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone
• PubChem CID: 157452268
• Molecular Formula: C50H48Cl2N6O5
• Molecular Weight: 883.88 g/mol
• Exact Mass: 882.31
• IUPAC Name: [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone
• SMILES: Cc1ccccc1C1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1.O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCCC(CO)C1
• InChI: InChI=1S/C28H26ClN3O2.C22H22ClN3O3/c1-17-4-2-3-5-21(17)18-8-12-32(13-9-18)28(33)25-15-19-14-20(29)16-24(26(19)34-25)22-6-10-30-27-23(22)7-11-31-27;23-15-8-14-9-19(22(28)26-7-1-2-13(11-26)12-27)29-20(14)18(10-15)16-3-5-24-21-17(16)4-6-25-21/h2-7,10-11,14,16,18,25H,8-9,12-13,15H2,1H3,(H,30,31);3-6,8,10,13,19,27H,1-2,7,9,11-12H2,(H,24,25)
• InChIKey: BSXYTNDAYICRRC-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.88
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone?

The IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone (CID 157452268) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone.

What is the SMILES notation for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone?

The canonical SMILES for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone is Cc1ccccc1C1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1.O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCCC(CO)C1.

What is the InChIKey of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone?

The InChIKey is BSXYTNDAYICRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2.C22H22ClN3O3/c1-17-4-2-3-5-21(17)18-8-12-32(13-9-18)28(33)25-15-19-14-20(29)16-24(26(19)34-25)22-6-10-30-27-23(22)7-11-31-27;23-15-8-14-9-19(22(28)26-7-1-2-13(11-26)12-27)29-20(14)18(10-15)16-3-5-24-21-17(16)4-6-25-21/h2-7,10-11,14,16,18,25H,8-9,12-13,15H2,1H3,(H,30,31);3-6,8,10,13,19,27H,1-2,7,9,11-12H2,(H,24,25).

What are the key properties of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone?

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone has a molecular weight of 883.88 g/mol, XLogP of 9.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 157452268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).