3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine

C37H63N3 — CID 137414395

IUPAC3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine
SMILESC=CCN(CCC)c1ccc2[nH]cc(CCNC(=C)CCCCCCCCCCCCCCCCCCC)c2c1
InChIInChI=1S/C37H63N3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4)38-28-27-34-32-39-37-26-25-35(31-36(34)37)40(29-6-2)30-7-3/h6,25-26,31-32,38-39H,2,4-5,7-24,27-30H2,1,3H3
InChIKeyVYLCVDURIFNEKD-UHFFFAOYSA-N
MW549.93 g/mol
LogP11.26
Rot. Bonds27

About 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine

3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine (PubChem CID 137414395) has the molecular formula C37H63N3 and a molecular weight of 549.93 g/mol. Its IUPAC name is 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine.

Molecular Properties

Compound Name3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine
PubChem CID137414395
Molecular FormulaC37H63N3
Molecular Weight549.93 g/mol
Exact Mass549.50
IUPAC Name3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine
SMILESC=CCN(CCC)c1ccc2[nH]cc(CCNC(=C)CCCCCCCCCCCCCCCCCCC)c2c1
InChIInChI=1S/C37H63N3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4)38-28-27-34-32-39-37-26-25-35(31-36(34)37)40(29-6-2)30-7-3/h6,25-26,31-32,38-39H,2,4-5,7-24,27-30H2,1,3H3
InChIKeyVYLCVDURIFNEKD-UHFFFAOYSA-N
XLogP11.26
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-nitroso-1H-indol-3-yl)ethyl]icosanamide
CID 166686347
(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163
(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide
CID 24749267
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosanamide;icosanoic acid;hydroiodide
CID 160522251
(5E,8E,11E,14E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide
CID 14420957
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-hexylguanidine
CID 111802162
(Z)-N-[2-(1H-indol-3-yl)ethyl]heptadec-9-enamide
CID 171117124
N-[2-(4,6-dimethyl-1H-azonin-3-yl)ethyl]henicos-1-en-2-amine
CID 137414440
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]prop-2-en-1-amine
CID 166157928
3-[acetyl(prop-2-enyl)amino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 113115565
5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate
CID 172994497

Frequently Asked Questions

What is the IUPAC name of 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine?
The IUPAC name of 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine (CID 137414395) is 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine.
What is the SMILES notation for 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine?
The canonical SMILES for 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine is C=CCN(CCC)c1ccc2[nH]cc(CCNC(=C)CCCCCCCCCCCCCCCCCCC)c2c1.
What is the InChIKey of 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine?
The InChIKey is VYLCVDURIFNEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63N3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4)38-28-27-34-32-39-37-26-25-35(31-36(34)37)40(29-6-2)30-7-3/h6,25-26,31-32,38-39H,2,4-5,7-24,27-30H2,1,3H3.
What are the key properties of 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine?
3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine has a molecular weight of 549.93 g/mol, XLogP of 11.26, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(henicos-1-en-2-ylamino)ethyl]-N-prop-2-enyl-N-propyl-1H-indol-5-amine is sourced from PubChem (CID 137414395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).