bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate

C26H30N4O4 — CID 57477029

IUPACbis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
SMILESNCCc1c[nH]c2ccc(OC(=O)CCCCC(=O)Oc3ccc4[nH]cc(CCN)c4c3)cc12
InChIInChI=1S/C26H30N4O4/c27-11-9-17-15-29-23-7-5-19(13-21(17)23)33-25(31)3-1-2-4-26(32)34-20-6-8-24-22(14-20)18(10-12-28)16-30-24/h5-8,13-16,29-30H,1-4,9-12,27-28H2
InChIKeyBGQRSOFRUWHGPS-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.72
Rot. Bonds11

About bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate

bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate (PubChem CID 57477029) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate.

Molecular Properties

Compound Namebis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
PubChem CID57477029
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namebis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
SMILESNCCc1c[nH]c2ccc(OC(=O)CCCCC(=O)Oc3ccc4[nH]cc(CCN)c4c3)cc12
InChIInChI=1S/C26H30N4O4/c27-11-9-17-15-29-23-7-5-19(13-21(17)23)33-25(31)3-1-2-4-26(32)34-20-6-8-24-22(14-20)18(10-12-28)16-30-24/h5-8,13-16,29-30H,1-4,9-12,27-28H2
InChIKeyBGQRSOFRUWHGPS-UHFFFAOYSA-N
XLogP3.72
TPSA136.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062
6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
CID 169222262
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843
[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 57497989
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
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
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate?
The IUPAC name of bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate (CID 57477029) is bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate.
What is the SMILES notation for bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate?
The canonical SMILES for bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate is NCCc1c[nH]c2ccc(OC(=O)CCCCC(=O)Oc3ccc4[nH]cc(CCN)c4c3)cc12.
What is the InChIKey of bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate?
The InChIKey is BGQRSOFRUWHGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c27-11-9-17-15-29-23-7-5-19(13-21(17)23)33-25(31)3-1-2-4-26(32)34-20-6-8-24-22(14-20)18(10-12-28)16-30-24/h5-8,13-16,29-30H,1-4,9-12,27-28H2.
What are the key properties of bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate?
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate has a molecular weight of 462.55 g/mol, XLogP of 3.72, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate is sourced from PubChem (CID 57477029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).