3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid

C40H36N3O4- — CID 175623015

IUPAC3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid
SMILESO=C(O)CCC1(CCC2(CCC(=O)N[O-])C3=C(NC4C=CC=CC4=C3)c3ccccc32)C2=C(NC3C=CC=CC3=C2)c2ccccc21
InChIInChI=1S/C40H36N3O4/c44-35(43-47)17-19-39(29-13-5-3-11-27(29)37-31(39)23-25-9-1-7-15-33(25)41-37)21-22-40(20-18-36(45)46)30-14-6-4-12-28(30)38-32(40)24-26-10-2-8-16-34(26)42-38/h1-16,23-24,33-34,41-42H,17-22H2,(H2-,43,44,45,46,47)/q-1
InChIKeyUYJPEWJAQSVPDM-UHFFFAOYSA-N
MW622.75 g/mol
LogP6.40
Rot. Bonds9

About 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid

3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid (PubChem CID 175623015) has the molecular formula C40H36N3O4- and a molecular weight of 622.75 g/mol. Its IUPAC name is 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid.

Molecular Properties

Compound Name3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid
PubChem CID175623015
Molecular FormulaC40H36N3O4-
Molecular Weight622.75 g/mol
Exact Mass622.27
IUPAC Name3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid
SMILESO=C(O)CCC1(CCC2(CCC(=O)N[O-])C3=C(NC4C=CC=CC4=C3)c3ccccc32)C2=C(NC3C=CC=CC3=C2)c2ccccc21
InChIInChI=1S/C40H36N3O4/c44-35(43-47)17-19-39(29-13-5-3-11-27(29)37-31(39)23-25-9-1-7-15-33(25)41-37)21-22-40(20-18-36(45)46)30-14-6-4-12-28(30)38-32(40)24-26-10-2-8-16-34(26)42-38/h1-16,23-24,33-34,41-42H,17-22H2,(H2-,43,44,45,46,47)/q-1
InChIKeyUYJPEWJAQSVPDM-UHFFFAOYSA-N
XLogP6.40
TPSA113.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid?
The IUPAC name of 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid (CID 175623015) is 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid.
What is the SMILES notation for 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid?
The canonical SMILES for 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid is O=C(O)CCC1(CCC2(CCC(=O)N[O-])C3=C(NC4C=CC=CC4=C3)c3ccccc32)C2=C(NC3C=CC=CC3=C2)c2ccccc21.
What is the InChIKey of 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid?
The InChIKey is UYJPEWJAQSVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N3O4/c44-35(43-47)17-19-39(29-13-5-3-11-27(29)37-31(39)23-25-9-1-7-15-33(25)41-37)21-22-40(20-18-36(45)46)30-14-6-4-12-28(30)38-32(40)24-26-10-2-8-16-34(26)42-38/h1-16,23-24,33-34,41-42H,17-22H2,(H2-,43,44,45,46,47)/q-1.
What are the key properties of 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid?
3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid has a molecular weight of 622.75 g/mol, XLogP of 6.40, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[2-[11-[3-(oxidoamino)-3-oxopropyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]ethyl]-5,5a-dihydroindeno[1,2-b]quinolin-11-yl]propanoic acid is sourced from PubChem (CID 175623015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).