N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide

C25H33N3O2 — CID 134495523

IUPACN-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide
SMILESC=C(CC/C=C(\C)CCC=C(C)C)c1cc2cc(NC(C)=O)c(NC(C)=O)cc2[nH]1
InChIInChI=1S/C25H33N3O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)22-13-21-14-24(26-19(5)29)25(27-20(6)30)15-23(21)28-22/h9,11,13-15,28H,4,7-8,10,12H2,1-3,5-6H3,(H,26,29)(H,27,30)/b17-11+
InChIKeyYXSZAFIRYKNPAZ-GZTJUZNOSA-N
MW407.56 g/mol
LogP6.57
Rot. Bonds9

About N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide

N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide (PubChem CID 134495523) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide.

Molecular Properties

Compound NameN-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide
PubChem CID134495523
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide
SMILESC=C(CC/C=C(\C)CCC=C(C)C)c1cc2cc(NC(C)=O)c(NC(C)=O)cc2[nH]1
InChIInChI=1S/C25H33N3O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)22-13-21-14-24(26-19(5)29)25(27-20(6)30)15-23(21)28-22/h9,11,13-15,28H,4,7-8,10,12H2,1-3,5-6H3,(H,26,29)(H,27,30)/b17-11+
InChIKeyYXSZAFIRYKNPAZ-GZTJUZNOSA-N
XLogP6.57
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide?
The IUPAC name of N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide (CID 134495523) is N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide.
What is the SMILES notation for N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide?
The canonical SMILES for N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide is C=C(CC/C=C(\C)CCC=C(C)C)c1cc2cc(NC(C)=O)c(NC(C)=O)cc2[nH]1.
What is the InChIKey of N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide?
The InChIKey is YXSZAFIRYKNPAZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)22-13-21-14-24(26-19(5)29)25(27-20(6)30)15-23(21)28-22/h9,11,13-15,28H,4,7-8,10,12H2,1-3,5-6H3,(H,26,29)(H,27,30)/b17-11+.
What are the key properties of N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide?
N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide has a molecular weight of 407.56 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1H-indol-5-yl]acetamide is sourced from PubChem (CID 134495523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).