(Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide

C40H68N2O — CID 101428698

IUPAC(Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide
SMILESCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C40H68N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h5-6,29-32,36,42H,2-4,7-28,33-35H2,1H3,(H,41,43)/b6-5-
InChIKeyLXLNMBSRXCWRHE-WAYWQWQTSA-N
MW593.00 g/mol
LogP12.55
Rot. Bonds30

About (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide

(Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide (PubChem CID 101428698) has the molecular formula C40H68N2O and a molecular weight of 593.00 g/mol. Its IUPAC name is (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide
PubChem CID101428698
Molecular FormulaC40H68N2O
Molecular Weight593.00 g/mol
Exact Mass592.53
IUPAC Name(Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide
SMILESCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C40H68N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h5-6,29-32,36,42H,2-4,7-28,33-35H2,1H3,(H,41,43)/b6-5-
InChIKeyLXLNMBSRXCWRHE-WAYWQWQTSA-N
XLogP12.55
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.00
LogP ≤ 512.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide?
The IUPAC name of (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide (CID 101428698) is (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide.
What is the SMILES notation for (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide?
The canonical SMILES for (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide is CCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide?
The InChIKey is LXLNMBSRXCWRHE-WAYWQWQTSA-N. The full InChI is InChI=1S/C40H68N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h5-6,29-32,36,42H,2-4,7-28,33-35H2,1H3,(H,41,43)/b6-5-.
What are the key properties of (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide?
(Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide has a molecular weight of 593.00 g/mol, XLogP of 12.55, 30 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide is sourced from PubChem (CID 101428698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).