acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate

C34H46N4O8 — CID 3040616

IUPACacetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate
SMILESCC(=O)O.CC(=O)O.NCCc1c[nH]c2ccc(OC(=O)CCCCCCCCC(=O)Oc3ccc4[nH]cc(CCN)c4c3)cc12
InChIInChI=1S/C30H38N4O4.2C2H4O2/c31-15-13-21-19-33-27-11-9-23(17-25(21)27)37-29(35)7-5-3-1-2-4-6-8-30(36)38-24-10-12-28-26(18-24)22(14-16-32)20-34-28;2*1-2(3)4/h9-12,17-20,33-34H,1-8,13-16,31-32H2;2*1H3,(H,3,4)
InChIKeyZLVHWPBSMSUMBC-UHFFFAOYSA-N
MW638.76 g/mol
LogP5.47
Rot. Bonds15

About acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate

acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate (PubChem CID 3040616) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate.

Molecular Properties

Compound Nameacetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate
PubChem CID3040616
Molecular FormulaC34H46N4O8
Molecular Weight638.76 g/mol
Exact Mass638.33
IUPAC Nameacetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate
SMILESCC(=O)O.CC(=O)O.NCCc1c[nH]c2ccc(OC(=O)CCCCCCCCC(=O)Oc3ccc4[nH]cc(CCN)c4c3)cc12
InChIInChI=1S/C30H38N4O4.2C2H4O2/c31-15-13-21-19-33-27-11-9-23(17-25(21)27)37-29(35)7-5-3-1-2-4-6-8-30(36)38-24-10-12-28-26(18-24)22(14-16-32)20-34-28;2*1-2(3)4/h9-12,17-20,33-34H,1-8,13-16,31-32H2;2*1H3,(H,3,4)
InChIKeyZLVHWPBSMSUMBC-UHFFFAOYSA-N
XLogP5.47
TPSA210.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate?
The IUPAC name of acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate (CID 3040616) is acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate.
What is the SMILES notation for acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate?
The canonical SMILES for acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate is CC(=O)O.CC(=O)O.NCCc1c[nH]c2ccc(OC(=O)CCCCCCCCC(=O)Oc3ccc4[nH]cc(CCN)c4c3)cc12.
What is the InChIKey of acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate?
The InChIKey is ZLVHWPBSMSUMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4.2C2H4O2/c31-15-13-21-19-33-27-11-9-23(17-25(21)27)37-29(35)7-5-3-1-2-4-6-8-30(36)38-24-10-12-28-26(18-24)22(14-16-32)20-34-28;2*1-2(3)4/h9-12,17-20,33-34H,1-8,13-16,31-32H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate?
acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate has a molecular weight of 638.76 g/mol, XLogP of 5.47, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] decanedioate is sourced from PubChem (CID 3040616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).