N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide

C22H17FN4O4 — CID 140665482

IUPACN-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)C(=Cc2ccc[nH]2)C(=O)N3)cc1
InChIInChI=1S/C22H17FN4O4/c1-31-14-6-4-12(5-7-14)20(28)27-22(30)26-19-11-18-15(10-17(19)23)16(21(29)25-18)9-13-3-2-8-24-13/h2-11,24H,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyXUTUMDITWIUFHQ-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.62
Rot. Bonds4

About N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide

N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide (PubChem CID 140665482) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
PubChem CID140665482
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC NameN-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)C(=Cc2ccc[nH]2)C(=O)N3)cc1
InChIInChI=1S/C22H17FN4O4/c1-31-14-6-4-12(5-7-14)20(28)27-22(30)26-19-11-18-15(10-17(19)23)16(21(29)25-18)9-13-3-2-8-24-13/h2-11,24H,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyXUTUMDITWIUFHQ-UHFFFAOYSA-N
XLogP3.62
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
CID 140665474
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-7-yl]carbamoyl]benzamide
CID 123176936
N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
CID 140665503
1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide
CID 140665483
1-(3,4-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957586
1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 24962357
1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 59397078
N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 11541195
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
CID 56932526
1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68706304
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide (CID 140665482) is N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)C(=Cc2ccc[nH]2)C(=O)N3)cc1.
What is the InChIKey of N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide?
The InChIKey is XUTUMDITWIUFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c1-31-14-6-4-12(5-7-14)20(28)27-22(30)26-19-11-18-15(10-17(19)23)16(21(29)25-18)9-13-3-2-8-24-13/h2-11,24H,1H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide?
N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide has a molecular weight of 420.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide is sourced from PubChem (CID 140665482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).