[6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol

C29H30N6O — CID 157023165

About [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol

[6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol (PubChem CID 157023165) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
• PubChem CID: 157023165
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
• SMILES: Nc1ccc2c(ccn2CC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)c1
• InChI: InChI=1S/C29H30N6O/c30-22-7-8-26-20(16-22)9-13-34(26)12-3-5-23-18-32-28(25(19-36)33-23)35-14-10-29(11-15-35)17-21-4-1-2-6-24(21)27(29)31/h1-2,4,6-9,13,16,18,27,36H,10-12,14-15,17,19,30-31H2/t27-/m1/s1
• InChIKey: YFNQOZDWECIUFW-HHHXNRCGSA-N
• XLogP: 3.40
• TPSA: 106.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?

The IUPAC name of [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol (CID 157023165) is [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol.

What is the SMILES notation for [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?

The canonical SMILES for [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol is Nc1ccc2c(ccn2CC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)c1.

What is the InChIKey of [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?

The InChIKey is YFNQOZDWECIUFW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N6O/c30-22-7-8-26-20(16-22)9-13-34(26)12-3-5-23-18-32-28(25(19-36)33-23)35-14-10-29(11-15-35)17-21-4-1-2-6-24(21)27(29)31/h1-2,4,6-9,13,16,18,27,36H,10-12,14-15,17,19,30-31H2/t27-/m1/s1.

What are the key properties of [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?

[6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol has a molecular weight of 478.60 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(5-aminoindol-1-yl)prop-1-ynyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 157023165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).