acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate

C34H38N4O6 — CID 173277878

IUPACacetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate
SMILESCC(=O)O.CC(C)(C)OC(=O)Cn1c(=O)c(-c2cn(CCCN)c3cc(OCc4ccccc4)ccc23)nc2ccccc21
InChIInChI=1S/C32H34N4O4.C2H4O2/c1-32(2,3)40-29(37)20-36-27-13-8-7-12-26(27)34-30(31(36)38)25-19-35(17-9-16-33)28-18-23(14-15-24(25)28)39-21-22-10-5-4-6-11-22;1-2(3)4/h4-8,10-15,18-19H,9,16-17,20-21,33H2,1-3H3;1H3,(H,3,4)
InChIKeyMELZQFIYKGFSBB-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.38
Rot. Bonds9

About acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate

acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate (PubChem CID 173277878) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate
PubChem CID173277878
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Nameacetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate
SMILESCC(=O)O.CC(C)(C)OC(=O)Cn1c(=O)c(-c2cn(CCCN)c3cc(OCc4ccccc4)ccc23)nc2ccccc21
InChIInChI=1S/C32H34N4O4.C2H4O2/c1-32(2,3)40-29(37)20-36-27-13-8-7-12-26(27)34-30(31(36)38)25-19-35(17-9-16-33)28-18-23(14-15-24(25)28)39-21-22-10-5-4-6-11-22;1-2(3)4/h4-8,10-15,18-19H,9,16-17,20-21,33H2,1-3H3;1H3,(H,3,4)
InChIKeyMELZQFIYKGFSBB-UHFFFAOYSA-N
XLogP5.38
TPSA138.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate?
The IUPAC name of acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate (CID 173277878) is acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate.
What is the SMILES notation for acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate?
The canonical SMILES for acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate is CC(=O)O.CC(C)(C)OC(=O)Cn1c(=O)c(-c2cn(CCCN)c3cc(OCc4ccccc4)ccc23)nc2ccccc21.
What is the InChIKey of acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate?
The InChIKey is MELZQFIYKGFSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4.C2H4O2/c1-32(2,3)40-29(37)20-36-27-13-8-7-12-26(27)34-30(31(36)38)25-19-35(17-9-16-33)28-18-23(14-15-24(25)28)39-21-22-10-5-4-6-11-22;1-2(3)4/h4-8,10-15,18-19H,9,16-17,20-21,33H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate?
acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate has a molecular weight of 598.70 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate is sourced from PubChem (CID 173277878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).