3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one

C27H21ClFN3O2 — CID 89199306

IUPAC3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one
SMILESC=C/C=C\c1c(N)oc(=O)c2c1c1cc(CC)c(F)cc1n2Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C27H21ClFN3O2/c1-3-5-9-18-23-19-12-15(4-2)20(29)13-22(19)32(24(23)27(33)34-26(18)30)14-17-11-16-8-6-7-10-21(16)31-25(17)28/h3,5-13H,1,4,14,30H2,2H3/b9-5-
InChIKeyKFMDRUGAEVRFIF-UITAMQMPSA-N
MW473.94 g/mol
LogP6.48
Rot. Bonds5

About 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one

3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one (PubChem CID 89199306) has the molecular formula C27H21ClFN3O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one.

Molecular Properties

Compound Name3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one
PubChem CID89199306
Molecular FormulaC27H21ClFN3O2
Molecular Weight473.94 g/mol
Exact Mass473.13
IUPAC Name3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one
SMILESC=C/C=C\c1c(N)oc(=O)c2c1c1cc(CC)c(F)cc1n2Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C27H21ClFN3O2/c1-3-5-9-18-23-19-12-15(4-2)20(29)13-22(19)32(24(23)27(33)34-26(18)30)14-17-11-16-8-6-7-10-21(16)31-25(17)28/h3,5-13H,1,4,14,30H2,2H3/b9-5-
InChIKeyKFMDRUGAEVRFIF-UITAMQMPSA-N
XLogP6.48
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one 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 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one?
The IUPAC name of 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one (CID 89199306) is 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one.
What is the SMILES notation for 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one?
The canonical SMILES for 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one is C=C/C=C\c1c(N)oc(=O)c2c1c1cc(CC)c(F)cc1n2Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one?
The InChIKey is KFMDRUGAEVRFIF-UITAMQMPSA-N. The full InChI is InChI=1S/C27H21ClFN3O2/c1-3-5-9-18-23-19-12-15(4-2)20(29)13-22(19)32(24(23)27(33)34-26(18)30)14-17-11-16-8-6-7-10-21(16)31-25(17)28/h3,5-13H,1,4,14,30H2,2H3/b9-5-.
What are the key properties of 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one?
3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one has a molecular weight of 473.94 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one is sourced from PubChem (CID 89199306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).