N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide

C31H28FN5O2 — CID 90839772

IUPACN-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide
SMILESCN(C)Cc1ccc(/N=C(\c2cccc(CNC(=O)c3ccccn3)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C31H28FN5O2/c1-37(2)19-20-9-12-24(13-10-20)35-29(28-25-14-11-23(32)17-27(25)36-31(28)39)22-7-5-6-21(16-22)18-34-30(38)26-8-3-4-15-33-26/h3-17,28H,18-19H2,1-2H3,(H,34,38)(H,36,39)/b35-29+
InChIKeyMQDLTIWPVNZMEY-OZMGXUMRSA-N
MW521.60 g/mol
LogP5.07
Rot. Bonds8

About N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide

N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide (PubChem CID 90839772) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide
PubChem CID90839772
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC NameN-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide
SMILESCN(C)Cc1ccc(/N=C(\c2cccc(CNC(=O)c3ccccn3)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C31H28FN5O2/c1-37(2)19-20-9-12-24(13-10-20)35-29(28-25-14-11-23(32)17-27(25)36-31(28)39)22-7-5-6-21(16-22)18-34-30(38)26-8-3-4-15-33-26/h3-17,28H,18-19H2,1-2H3,(H,34,38)(H,36,39)/b35-29+
InChIKeyMQDLTIWPVNZMEY-OZMGXUMRSA-N
XLogP5.07
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91495589
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90822103
N-[[3-(dimethylcarbamoyl)phenyl]methyl]pyridine-2-carboxamide
CID 46415352
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide
CID 91246720
N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
CID 91532002
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
N-[[3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]acetamide
CID 91011066
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
CID 56996639
methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91615607
7-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]indol-6-one
CID 90792619

Frequently Asked Questions

What is the IUPAC name of N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide (CID 90839772) is N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide is CN(C)Cc1ccc(/N=C(\c2cccc(CNC(=O)c3ccccn3)c2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide?
The InChIKey is MQDLTIWPVNZMEY-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-37(2)19-20-9-12-24(13-10-20)35-29(28-25-14-11-23(32)17-27(25)36-31(28)39)22-7-5-6-21(16-22)18-34-30(38)26-8-3-4-15-33-26/h3-17,28H,18-19H2,1-2H3,(H,34,38)(H,36,39)/b35-29+.
What are the key properties of N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide?
N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 90839772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).