acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate

C32H34N4O8 — CID 3040618

IUPACacetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate
SMILESCC(=O)O.CC(=O)O.NCCc1c[nH]c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIInChI=1S/C28H26N4O4.2C2H4O2/c29-11-9-19-15-31-25-7-5-21(13-23(19)25)35-27(33)17-1-2-18(4-3-17)28(34)36-22-6-8-26-24(14-22)20(10-12-30)16-32-26;2*1-2(3)4/h1-8,13-16,31-32H,9-12,29-30H2;2*1H3,(H,3,4)
InChIKeyHBYZZMAPPKSXPF-UHFFFAOYSA-N
MW602.64 g/mol
LogP4.27
Rot. Bonds8

About acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate

acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate (PubChem CID 3040618) has the molecular formula C32H34N4O8 and a molecular weight of 602.64 g/mol. Its IUPAC name is acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameacetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate
PubChem CID3040618
Molecular FormulaC32H34N4O8
Molecular Weight602.64 g/mol
Exact Mass602.24
IUPAC Nameacetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate
SMILESCC(=O)O.CC(=O)O.NCCc1c[nH]c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIInChI=1S/C28H26N4O4.2C2H4O2/c29-11-9-19-15-31-25-7-5-21(13-23(19)25)35-27(33)17-1-2-18(4-3-17)28(34)36-22-6-8-26-24(14-22)20(10-12-30)16-32-26;2*1-2(3)4/h1-8,13-16,31-32H,9-12,29-30H2;2*1H3,(H,3,4)
InChIKeyHBYZZMAPPKSXPF-UHFFFAOYSA-N
XLogP4.27
TPSA210.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Iptacopan
CID 90467622
Go 6983
CID 3499
5-(phenylmethoxy)-1H-indole-3-carbaldehyde
CID 81398
5-Acetoxy-N,N-dimethyltryptamine
CID 15480709
5-methoxy-3-[N-(4-(4-fluoro-phenyl)-4-oxo-butyl)-1,2,5,6-tetrahydro-pyridin-3-ylmethyl]-1H-indole
CID 9866050
5-Benzyloxyindole-3-acetic acid
CID 96340
iptacopan hydrochloride anhydrous
CID 117823351
3-Substituted indolin-2-one 9c
CID 5329136
3-Substituted indolin-2-one 9d
CID 5329137
3-Substituted indolin-2-one 11f
CID 5329143
Bis(1H-2-indolyl)methanone deriv. 50
CID 5330546
Bis(1H-2-indolyl)methanone deriv. 54
CID 5330549

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate?
The IUPAC name of acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate (CID 3040618) is acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate is CC(=O)O.CC(=O)O.NCCc1c[nH]c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5[nH]cc(CCN)c5c4)cc3)cc12.
What is the InChIKey of acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate?
The InChIKey is HBYZZMAPPKSXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4.2C2H4O2/c29-11-9-19-15-31-25-7-5-21(13-23(19)25)35-27(33)17-1-2-18(4-3-17)28(34)36-22-6-8-26-24(14-22)20(10-12-30)16-32-26;2*1-2(3)4/h1-8,13-16,31-32H,9-12,29-30H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate?
acetic acid;bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,4-dicarboxylate has a molecular weight of 602.64 g/mol, XLogP of 4.27, 8 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] benzene-1,4-dicarboxylate is sourced from PubChem (CID 3040618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).