[4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone

C37H44N4O3 — CID 91256512

About [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone

[4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone (PubChem CID 91256512) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone
• PubChem CID: 91256512
• Molecular Formula: C37H44N4O3
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.34
• IUPAC Name: [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone
• SMILES: Cc1ccc2c(c1)NCC21CCN(CC(O)C2CCN(C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)CC2)CC1C
• InChI: InChI=1S/C37H44N4O3/c1-25-8-10-31-33(18-25)38-24-37(31)14-17-40(21-26(37)2)22-35(42)28-12-15-41(16-13-28)36(43)34-20-29-19-30(9-11-32(29)39-34)44-23-27-6-4-3-5-7-27/h3-11,18-20,26,28,35,38-39,42H,12-17,21-24H2,1-2H3
• InChIKey: OEAYPGBYWHICOG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 80.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone?

The IUPAC name of [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone (CID 91256512) is [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone.

What is the SMILES notation for [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone?

The canonical SMILES for [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone is Cc1ccc2c(c1)NCC21CCN(CC(O)C2CCN(C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)CC2)CC1C.

What is the InChIKey of [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone?

The InChIKey is OEAYPGBYWHICOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-25-8-10-31-33(18-25)38-24-37(31)14-17-40(21-26(37)2)22-35(42)28-12-15-41(16-13-28)36(43)34-20-29-19-30(9-11-32(29)39-34)44-23-27-6-4-3-5-7-27/h3-11,18-20,26,28,35,38-39,42H,12-17,21-24H2,1-2H3.

What are the key properties of [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone?

[4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone has a molecular weight of 592.78 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 91256512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).