2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide

C33H40N4O3 — CID 110071085

IUPAC2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide
SMILESCc1ccc2c(CCNC(=O)CN3CCCCCCOc4ccccc4Oc4ncccc4C3)c(C)n(C)c2c1
InChIInChI=1S/C33H40N4O3/c1-24-14-15-28-27(25(2)36(3)29(28)21-24)16-18-34-32(38)23-37-19-8-4-5-9-20-39-30-12-6-7-13-31(30)40-33-26(22-37)11-10-17-35-33/h6-7,10-15,17,21H,4-5,8-9,16,18-20,22-23H2,1-3H3,(H,34,38)
InChIKeyHMTOYMNGVPUREL-UHFFFAOYSA-N
MW540.71 g/mol
LogP6.10
Rot. Bonds5

About 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide

2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide (PubChem CID 110071085) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide
PubChem CID110071085
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide
SMILESCc1ccc2c(CCNC(=O)CN3CCCCCCOc4ccccc4Oc4ncccc4C3)c(C)n(C)c2c1
InChIInChI=1S/C33H40N4O3/c1-24-14-15-28-27(25(2)36(3)29(28)21-24)16-18-34-32(38)23-37-19-8-4-5-9-20-39-30-12-6-7-13-31(30)40-33-26(22-37)11-10-17-35-33/h6-7,10-15,17,21H,4-5,8-9,16,18-20,22-23H2,1-3H3,(H,34,38)
InChIKeyHMTOYMNGVPUREL-UHFFFAOYSA-N
XLogP6.10
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide (CID 110071085) is 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide is Cc1ccc2c(CCNC(=O)CN3CCCCCCOc4ccccc4Oc4ncccc4C3)c(C)n(C)c2c1.
What is the InChIKey of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide?
The InChIKey is HMTOYMNGVPUREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-24-14-15-28-27(25(2)36(3)29(28)21-24)16-18-34-32(38)23-37-19-8-4-5-9-20-39-30-12-6-7-13-31(30)40-33-26(22-37)11-10-17-35-33/h6-7,10-15,17,21H,4-5,8-9,16,18-20,22-23H2,1-3H3,(H,34,38).
What are the key properties of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide?
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide has a molecular weight of 540.71 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide is sourced from PubChem (CID 110071085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).