2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide

C33H45N3O — CID 11569589

IUPAC2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)Cn6ccc7ccccc76)CC[C@]5(C)C4CC[C@]23CN1C
InChIInChI=1S/C33H45N3O/c1-22-27-11-12-29-26-10-9-24-19-25(13-16-32(24,2)28(26)14-17-33(27,29)21-34(22)3)35(4)31(37)20-36-18-15-23-7-5-6-8-30(23)36/h5-9,15,18,22,25-29H,10-14,16-17,19-21H2,1-4H3/t22-,25-,26+,27+,28?,29-,32-,33-/m0/s1
InChIKeyNXJHLRSUDXWWRR-BZXRVZBMSA-N
MW499.74 g/mol
LogP6.36
Rot. Bonds3

About 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide

2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide (PubChem CID 11569589) has the molecular formula C33H45N3O and a molecular weight of 499.74 g/mol. Its IUPAC name is 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide.

Molecular Properties

Compound Name2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
PubChem CID11569589
Molecular FormulaC33H45N3O
Molecular Weight499.74 g/mol
Exact Mass499.36
IUPAC Name2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)Cn6ccc7ccccc76)CC[C@]5(C)C4CC[C@]23CN1C
InChIInChI=1S/C33H45N3O/c1-22-27-11-12-29-26-10-9-24-19-25(13-16-32(24,2)28(26)14-17-33(27,29)21-34(22)3)35(4)31(37)20-36-18-15-23-7-5-6-8-30(23)36/h5-9,15,18,22,25-29H,10-14,16-17,19-21H2,1-4H3/t22-,25-,26+,27+,28?,29-,32-,33-/m0/s1
InChIKeyNXJHLRSUDXWWRR-BZXRVZBMSA-N
XLogP6.36
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide?
The IUPAC name of 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide (CID 11569589) is 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide.
What is the SMILES notation for 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide?
The canonical SMILES for 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)Cn6ccc7ccccc76)CC[C@]5(C)C4CC[C@]23CN1C.
What is the InChIKey of 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide?
The InChIKey is NXJHLRSUDXWWRR-BZXRVZBMSA-N. The full InChI is InChI=1S/C33H45N3O/c1-22-27-11-12-29-26-10-9-24-19-25(13-16-32(24,2)28(26)14-17-33(27,29)21-34(22)3)35(4)31(37)20-36-18-15-23-7-5-6-8-30(23)36/h5-9,15,18,22,25-29H,10-14,16-17,19-21H2,1-4H3/t22-,25-,26+,27+,28?,29-,32-,33-/m0/s1.
What are the key properties of 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide?
2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide has a molecular weight of 499.74 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide is sourced from PubChem (CID 11569589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).