2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone

C27H33N3O2 — CID 171152679

IUPAC2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c2ccccc12
InChIInChI=1S/C27H33N3O2/c1-18(31)23-16-29(25-10-3-2-8-22(23)25)17-26(32)30-12-6-7-19-13-20-14-21(27(19)30)15-28-11-5-4-9-24(20)28/h2-3,8,10,13,16,20-21,24,27H,4-7,9,11-12,14-15,17H2,1H3/t20?,21?,24-,27-/m1/s1
InChIKeyJPDWODBGKJNCFG-BXZFRKLZSA-N
MW431.58 g/mol
LogP4.27
Rot. Bonds3

About 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone

2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone (PubChem CID 171152679) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
PubChem CID171152679
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c2ccccc12
InChIInChI=1S/C27H33N3O2/c1-18(31)23-16-29(25-10-3-2-8-22(23)25)17-26(32)30-12-6-7-19-13-20-14-21(27(19)30)15-28-11-5-4-9-24(20)28/h2-3,8,10,13,16,20-21,24,27H,4-7,9,11-12,14-15,17H2,1H3/t20?,21?,24-,27-/m1/s1
InChIKeyJPDWODBGKJNCFG-BXZFRKLZSA-N
XLogP4.27
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 126418059
1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
CID 102564474
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 154808921
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone
CID 171152996
1-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1-methylindol-3-yl)butan-1-one
CID 131665243
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 171152685
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone
CID 110207022
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 124939342
4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 154808901

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone?
The IUPAC name of 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone (CID 171152679) is 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone.
What is the SMILES notation for 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone?
The canonical SMILES for 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone is CC(=O)c1cn(CC(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c2ccccc12.
What is the InChIKey of 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone?
The InChIKey is JPDWODBGKJNCFG-BXZFRKLZSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-18(31)23-16-29(25-10-3-2-8-22(23)25)17-26(32)30-12-6-7-19-13-20-14-21(27(19)30)15-28-11-5-4-9-24(20)28/h2-3,8,10,13,16,20-21,24,27H,4-7,9,11-12,14-15,17H2,1H3/t20?,21?,24-,27-/m1/s1.
What are the key properties of 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone?
2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone has a molecular weight of 431.58 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone is sourced from PubChem (CID 171152679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).