[2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate

C33H34N4O3 — CID 70157184

IUPAC[2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2c(Cc3ccccc3)n(CCCCN)c3ccccc23)nc2cc3c(cc21)CCCC3
InChIInChI=1S/C33H34N4O3/c1-22(38)40-37-29-21-25-14-6-5-13-24(25)20-27(29)35-32(33(37)39)31-26-15-7-8-16-28(26)36(18-10-9-17-34)30(31)19-23-11-3-2-4-12-23/h2-4,7-8,11-12,15-16,20-21H,5-6,9-10,13-14,17-19,34H2,1H3
InChIKeyQPHHGPJHYASWDC-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.20
Rot. Bonds8

About [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate

[2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate (PubChem CID 70157184) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate.

Molecular Properties

Compound Name[2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate
PubChem CID70157184
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name[2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2c(Cc3ccccc3)n(CCCCN)c3ccccc23)nc2cc3c(cc21)CCCC3
InChIInChI=1S/C33H34N4O3/c1-22(38)40-37-29-21-25-14-6-5-13-24(25)20-27(29)35-32(33(37)39)31-26-15-7-8-16-28(26)36(18-10-9-17-34)30(31)19-23-11-3-2-4-12-23/h2-4,7-8,11-12,15-16,20-21H,5-6,9-10,13-14,17-19,34H2,1H3
InChIKeyQPHHGPJHYASWDC-UHFFFAOYSA-N
XLogP5.20
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate?
The IUPAC name of [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate (CID 70157184) is [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate.
What is the SMILES notation for [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate?
The canonical SMILES for [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate is CC(=O)On1c(=O)c(-c2c(Cc3ccccc3)n(CCCCN)c3ccccc23)nc2cc3c(cc21)CCCC3.
What is the InChIKey of [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate?
The InChIKey is QPHHGPJHYASWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-22(38)40-37-29-21-25-14-6-5-13-24(25)20-27(29)35-32(33(37)39)31-26-15-7-8-16-28(26)36(18-10-9-17-34)30(31)19-23-11-3-2-4-12-23/h2-4,7-8,11-12,15-16,20-21H,5-6,9-10,13-14,17-19,34H2,1H3.
What are the key properties of [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate?
[2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate has a molecular weight of 534.66 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate is sourced from PubChem (CID 70157184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).