N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide

C24H20F3N5O — CID 135844157

IUPACN-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide
SMILESCC1(C)C/C(=N\NC(=O)c2cccnc2)c2c(nc(C(F)(F)F)c3[nH]c4ccccc4c23)C1
InChIInChI=1S/C24H20F3N5O/c1-23(2)10-16-19(17(11-23)31-32-22(33)13-6-5-9-28-12-13)18-14-7-3-4-8-15(14)29-20(18)21(30-16)24(25,26)27/h3-9,12,29H,10-11H2,1-2H3,(H,32,33)/b31-17+
InChIKeyLSGSEUWEFCPDAZ-KBVAKVRCSA-N
MW451.45 g/mol
LogP5.24
Rot. Bonds2

About N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide

N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide (PubChem CID 135844157) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide
PubChem CID135844157
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC NameN-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide
SMILESCC1(C)C/C(=N\NC(=O)c2cccnc2)c2c(nc(C(F)(F)F)c3[nH]c4ccccc4c23)C1
InChIInChI=1S/C24H20F3N5O/c1-23(2)10-16-19(17(11-23)31-32-22(33)13-6-5-9-28-12-13)18-14-7-3-4-8-15(14)29-20(18)21(30-16)24(25,26)27/h3-9,12,29H,10-11H2,1-2H3,(H,32,33)/b31-17+
InChIKeyLSGSEUWEFCPDAZ-KBVAKVRCSA-N
XLogP5.24
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide (CID 135844157) is N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide is CC1(C)C/C(=N\NC(=O)c2cccnc2)c2c(nc(C(F)(F)F)c3[nH]c4ccccc4c23)C1.
What is the InChIKey of N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is LSGSEUWEFCPDAZ-KBVAKVRCSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-23(2)10-16-19(17(11-23)31-32-22(33)13-6-5-9-28-12-13)18-14-7-3-4-8-15(14)29-20(18)21(30-16)24(25,26)27/h3-9,12,29H,10-11H2,1-2H3,(H,32,33)/b31-17+.
What are the key properties of N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide?
N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-1-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135844157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).