1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone

C30H39N3O — CID 157373153

About 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone

1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone (PubChem CID 157373153) has the molecular formula C30H39N3O and a molecular weight of 457.66 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
• PubChem CID: 157373153
• Molecular Formula: C30H39N3O
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.31
• IUPAC Name: 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
• SMILES: Cc1cc(-c2[nH]c3ccc([C@@H]4C[C@H]4C(=O)CC4CCN(C(C)C)CC4)cc3c2C(C)C)ccn1
• InChI: InChI=1S/C30H39N3O/c1-18(2)29-26-16-22(6-7-27(26)32-30(29)23-8-11-31-20(5)14-23)24-17-25(24)28(34)15-21-9-12-33(13-10-21)19(3)4/h6-8,11,14,16,18-19,21,24-25,32H,9-10,12-13,15,17H2,1-5H3/t24-,25+/m0/s1
• InChIKey: BJZSGWYYCMIZFI-LOSJGSFVSA-N
• XLogP: 6.84
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone?

The IUPAC name of 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone (CID 157373153) is 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone.

What is the SMILES notation for 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone?

The canonical SMILES for 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone is Cc1cc(-c2[nH]c3ccc([C@@H]4C[C@H]4C(=O)CC4CCN(C(C)C)CC4)cc3c2C(C)C)ccn1.

What is the InChIKey of 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone?

The InChIKey is BJZSGWYYCMIZFI-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H39N3O/c1-18(2)29-26-16-22(6-7-27(26)32-30(29)23-8-11-31-20(5)14-23)24-17-25(24)28(34)15-21-9-12-33(13-10-21)19(3)4/h6-8,11,14,16,18-19,21,24-25,32H,9-10,12-13,15,17H2,1-5H3/t24-,25+/m0/s1.

What are the key properties of 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone?

1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone has a molecular weight of 457.66 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone is sourced from PubChem (CID 157373153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).