1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone

C26H33N3O — CID 154808856

IUPAC1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCn1cc(CC(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCCC45)C32)c2ccccc21
InChIInChI=1S/C26H33N3O/c1-27-16-20(22-8-2-3-10-24(22)27)15-25(30)29-12-6-7-18-13-19-14-21(26(18)29)17-28-11-5-4-9-23(19)28/h2-3,8,10,13,16,19,21,23,26H,4-7,9,11-12,14-15,17H2,1H3/t19-,21+,23?,26?/m1/s1
InChIKeyCIXNLLJRNOWTJA-SHUCMAELSA-N
MW403.57 g/mol
LogP4.14
Rot. Bonds2

About 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone

1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone (PubChem CID 154808856) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
PubChem CID154808856
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCn1cc(CC(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCCC45)C32)c2ccccc21
InChIInChI=1S/C26H33N3O/c1-27-16-20(22-8-2-3-10-24(22)27)15-25(30)29-12-6-7-18-13-19-14-21(26(18)29)17-28-11-5-4-9-23(19)28/h2-3,8,10,13,16,19,21,23,26H,4-7,9,11-12,14-15,17H2,1H3/t19-,21+,23?,26?/m1/s1
InChIKeyCIXNLLJRNOWTJA-SHUCMAELSA-N
XLogP4.14
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[(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
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
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
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
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1H-indol-3-yl)butan-1-one
CID 171157163
[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 154808917
[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 124938983

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone?
The IUPAC name of 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) is 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone is Cn1cc(CC(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCCC45)C32)c2ccccc21.
What is the InChIKey of 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone?
The InChIKey is CIXNLLJRNOWTJA-SHUCMAELSA-N. The full InChI is InChI=1S/C26H33N3O/c1-27-16-20(22-8-2-3-10-24(22)27)15-25(30)29-12-6-7-18-13-19-14-21(26(18)29)17-28-11-5-4-9-23(19)28/h2-3,8,10,13,16,19,21,23,26H,4-7,9,11-12,14-15,17H2,1H3/t19-,21+,23?,26?/m1/s1.
What are the key properties of 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone?
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone has a molecular weight of 403.57 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 154808856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).