2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C23H16N4O5 — CID 24879132

IUPAC2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESNC1=CC(=O)c2ccc(-c3nc(C(=O)OCCO)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C23H16N4O5/c24-14-10-18(29)12-5-6-16(26-20(12)22(14)30)21-19-13(11-3-1-2-4-15(11)25-19)9-17(27-21)23(31)32-8-7-28/h1-6,9-10,25,28H,7-8,24H2
InChIKeyCZOSRJQATJYCOK-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.15
Rot. Bonds4

About 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 24879132) has the molecular formula C23H16N4O5 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID24879132
Molecular FormulaC23H16N4O5
Molecular Weight428.40 g/mol
Exact Mass428.11
IUPAC Name2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESNC1=CC(=O)c2ccc(-c3nc(C(=O)OCCO)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C23H16N4O5/c24-14-10-18(29)12-5-6-16(26-20(12)22(14)30)21-19-13(11-3-1-2-4-15(11)25-19)9-17(27-21)23(31)32-8-7-28/h1-6,9-10,25,28H,7-8,24H2
InChIKeyCZOSRJQATJYCOK-UHFFFAOYSA-N
XLogP2.15
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 24879132) is 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCO)cc4c3[nH]c3ccccc34)nc2C1=O.
What is the InChIKey of 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CZOSRJQATJYCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5/c24-14-10-18(29)12-5-6-16(26-20(12)22(14)30)21-19-13(11-3-1-2-4-15(11)25-19)9-17(27-21)23(31)32-8-7-28/h1-6,9-10,25,28H,7-8,24H2.
What are the key properties of 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 428.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 24879132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).