bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate

C28H34N4O5 — CID 175530701

IUPACbis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)C[C@H](O)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12
InChIInChI=1S/C28H34N4O5/c1-31(2)13-11-18-16-29-20-7-5-9-23(26(18)20)36-25(34)15-22(33)28(35)37-24-10-6-8-21-27(24)19(17-30-21)12-14-32(3)4/h5-10,16-17,22,29-30,33H,11-15H2,1-4H3/t22-/m0/s1
InChIKeyVAJFJNSOAGXWTK-QFIPXVFZSA-N
MW506.60 g/mol
LogP3.12
Rot. Bonds11

About bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate

bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate (PubChem CID 175530701) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
PubChem CID175530701
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Namebis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)C[C@H](O)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12
InChIInChI=1S/C28H34N4O5/c1-31(2)13-11-18-16-29-20-7-5-9-23(26(18)20)36-25(34)15-22(33)28(35)37-24-10-6-8-21-27(24)19(17-30-21)12-14-32(3)4/h5-10,16-17,22,29-30,33H,11-15H2,1-4H3/t22-/m0/s1
InChIKeyVAJFJNSOAGXWTK-QFIPXVFZSA-N
XLogP3.12
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate?
The IUPAC name of bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate (CID 175530701) is bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate.
What is the SMILES notation for bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate?
The canonical SMILES for bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate is CN(C)CCc1c[nH]c2cccc(OC(=O)C[C@H](O)C(=O)Oc3cccc4[nH]cc(CCN(C)C)c34)c12.
What is the InChIKey of bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate?
The InChIKey is VAJFJNSOAGXWTK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-31(2)13-11-18-16-29-20-7-5-9-23(26(18)20)36-25(34)15-22(33)28(35)37-24-10-6-8-21-27(24)19(17-30-21)12-14-32(3)4/h5-10,16-17,22,29-30,33H,11-15H2,1-4H3/t22-/m0/s1.
What are the key properties of bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate?
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate has a molecular weight of 506.60 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate is sourced from PubChem (CID 175530701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).