N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide

C30H26N4O4 — CID 140665503

IUPACN-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)C3=Cc2[nH]c(C)c(-c3ccccc3)c2C)cc1
InChIInChI=1S/C30H26N4O4/c1-17-25(31-18(2)27(17)19-7-5-4-6-8-19)16-24-23-14-11-21(15-26(23)33-29(24)36)32-30(37)34-28(35)20-9-12-22(38-3)13-10-20/h4-16,31H,1-3H3,(H,33,36)(H2,32,34,35,37)
InChIKeyYBPGMDPPGUEWCN-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.76
Rot. Bonds5

About N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide

N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide (PubChem CID 140665503) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
PubChem CID140665503
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC NameN-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)C3=Cc2[nH]c(C)c(-c3ccccc3)c2C)cc1
InChIInChI=1S/C30H26N4O4/c1-17-25(31-18(2)27(17)19-7-5-4-6-8-19)16-24-23-14-11-21(15-26(23)33-29(24)36)32-30(37)34-28(35)20-9-12-22(38-3)13-10-20/h4-16,31H,1-3H3,(H,33,36)(H2,32,34,35,37)
InChIKeyYBPGMDPPGUEWCN-UHFFFAOYSA-N
XLogP5.76
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.76
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
2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 71815637
[5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate
CID 122525825
5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 71816087
N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
CID 140665482
N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide
CID 140665510
5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 66675416
2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 68871839
3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 54475551
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-7-yl]carbamoyl]benzamide
CID 123176936
5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 11671534
3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789647

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide?
The IUPAC name of N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide (CID 140665503) is N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide?
The canonical SMILES for N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)C3=Cc2[nH]c(C)c(-c3ccccc3)c2C)cc1.
What is the InChIKey of N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide?
The InChIKey is YBPGMDPPGUEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-17-25(31-18(2)27(17)19-7-5-4-6-8-19)16-24-23-14-11-21(15-26(23)33-29(24)36)32-30(37)34-28(35)20-9-12-22(38-3)13-10-20/h4-16,31H,1-3H3,(H,33,36)(H2,32,34,35,37).
What are the key properties of N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide?
N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide has a molecular weight of 506.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide is sourced from PubChem (CID 140665503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).