3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

C29H29FN4O4 — CID 91084707

IUPAC3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C29H29FN4O4/c1-33(2)17-25(35)34(3)22-12-10-21(11-13-22)31-28(19-7-4-18(5-8-19)6-15-26(36)37)27-23-14-9-20(30)16-24(23)32-29(27)38/h4-5,7-14,16,27H,6,15,17H2,1-3H3,(H,32,38)(H,36,37)/b31-28+
InChIKeyHFGJNVKOLYGUNY-CCFHIKDMSA-N
MW516.57 g/mol
LogP4.22
Rot. Bonds9

About 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 91084707) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
PubChem CID91084707
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
SMILESCN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C29H29FN4O4/c1-33(2)17-25(35)34(3)22-12-10-21(11-13-22)31-28(19-7-4-18(5-8-19)6-15-26(36)37)27-23-14-9-20(30)16-24(23)32-29(27)38/h4-5,7-14,16,27H,6,15,17H2,1-3H3,(H,32,38)(H,36,37)/b31-28+
InChIKeyHFGJNVKOLYGUNY-CCFHIKDMSA-N
XLogP4.22
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.22
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

N-(2,5-dimethylphenyl)-2-[2-oxo-3-(phenylimino)indolin-1-yl]acetamide
CID 129843196
N-(2,5-dimethylphenyl)-2-[3-(2,5-dimethylphenylimino)-2-oxoindolin-1-yl]acetamide
CID 129843339
2-[3-(2,5-dimethylphenylimino)-2-oxoindolin-1-yl]-N-(o-tolyl)acetamide
CID 129843418
2-[3-(2,5-dimethylphenyl)imino-2-oxoindol-1-yl]-N-phenylacetamide
CID 156011803
N-(2-methylphenyl)-2-(2-oxo-3-phenyliminoindol-1-yl)acetamide
CID 156018955
1-[[2-(2-oxo-6-phenyl-3H-indol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 178316465
3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide
CID 90692903
3-[[3-Fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90695759
N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
CID 90697973
2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
CID 90698462
2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
CID 90701019
methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoate
CID 90704652

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 91084707) is 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is CN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
The InChIKey is HFGJNVKOLYGUNY-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-33(2)17-25(35)34(3)22-12-10-21(11-13-22)31-28(19-7-4-18(5-8-19)6-15-26(36)37)27-23-14-9-20(30)16-24(23)32-29(27)38/h4-5,7-14,16,27H,6,15,17H2,1-3H3,(H,32,38)(H,36,37)/b31-28+.
What are the key properties of 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?
3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 516.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91084707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).