4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide

C22H18N4O4 — CID 140665474

IUPAC4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
SMILESCOc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)cc1
InChIInChI=1S/C22H18N4O4/c1-30-16-7-4-13(5-8-16)20(27)26-22(29)24-15-6-9-17-18(11-14-3-2-10-23-14)21(28)25-19(17)12-15/h2-12,23H,1H3,(H,25,28)(H2,24,26,27,29)
InChIKeyLBAGNMNWIAWTLK-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.48
Rot. Bonds4

About 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide

4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide (PubChem CID 140665474) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
PubChem CID140665474
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
SMILESCOc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)cc1
InChIInChI=1S/C22H18N4O4/c1-30-16-7-4-13(5-8-16)20(27)26-22(29)24-15-6-9-17-18(11-14-3-2-10-23-14)21(28)25-19(17)12-15/h2-12,23H,1H3,(H,25,28)(H2,24,26,27,29)
InChIKeyLBAGNMNWIAWTLK-UHFFFAOYSA-N
XLogP3.48
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.48
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

N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
CID 140665482
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
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
CID 68704684
1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 59397078
1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24962718
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-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide
CID 140665483
N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 11541195
1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68706304
1-(3-ethylphenyl)-3-[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68709682

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide?
The IUPAC name of 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide (CID 140665474) is 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide is COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)cc1.
What is the InChIKey of 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide?
The InChIKey is LBAGNMNWIAWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-30-16-7-4-13(5-8-16)20(27)26-22(29)24-15-6-9-17-18(11-14-3-2-10-23-14)21(28)25-19(17)12-15/h2-12,23H,1H3,(H,25,28)(H2,24,26,27,29).
What are the key properties of 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide?
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide has a molecular weight of 402.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide is sourced from PubChem (CID 140665474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).