1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine

C30H53N3 — CID 137414402

IUPAC1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)NCCc1c[nH]c2c1=CCCC=2
InChIInChI=1S/C30H53N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-31-27(2)32-25-23-28-26-33-30-22-19-18-21-29(28)30/h21-22,26,31-33H,2-20,23-25H2,1H3
InChIKeySTDLKECUMNUUAH-UHFFFAOYSA-N
MW455.78 g/mol
LogP6.82
Rot. Bonds22

About 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine

1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine (PubChem CID 137414402) has the molecular formula C30H53N3 and a molecular weight of 455.78 g/mol. Its IUPAC name is 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine
PubChem CID137414402
Molecular FormulaC30H53N3
Molecular Weight455.78 g/mol
Exact Mass455.42
IUPAC Name1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)NCCc1c[nH]c2c1=CCCC=2
InChIInChI=1S/C30H53N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-31-27(2)32-25-23-28-26-33-30-22-19-18-21-29(28)30/h21-22,26,31-33H,2-20,23-25H2,1H3
InChIKeySTDLKECUMNUUAH-UHFFFAOYSA-N
XLogP6.82
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.78
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine?
The IUPAC name of 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine (CID 137414402) is 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine.
What is the SMILES notation for 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine?
The canonical SMILES for 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine is C=C(NCCCCCCCCCCCCCCCCCC)NCCc1c[nH]c2c1=CCCC=2.
What is the InChIKey of 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine?
The InChIKey is STDLKECUMNUUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-31-27(2)32-25-23-28-26-33-30-22-19-18-21-29(28)30/h21-22,26,31-33H,2-20,23-25H2,1H3.
What are the key properties of 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine?
1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine has a molecular weight of 455.78 g/mol, XLogP of 6.82, 22 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-1-N-octadecylethene-1,1-diamine is sourced from PubChem (CID 137414402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).