[5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate

C24H18Cl2N4O6 — CID 122525825

IUPAC[5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(Cl)c(Cl)c4)ccc32)c(C)c1OC(=O)O
InChIInChI=1S/C24H18Cl2N4O6/c1-10-18(27-11(2)20(10)36-24(34)35)9-15-14-5-4-13(8-19(14)29-22(15)32)28-23(33)30-21(31)12-3-6-16(25)17(26)7-12/h3-9,27H,1-2H3,(H,29,32)(H,34,35)(H2,28,30,31,33)/b15-9-
InChIKeyMZLVEGZDRUTPNP-DHDCSXOGSA-N
MW529.34 g/mol
LogP5.45
Rot. Bonds4

About [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate

[5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate (PubChem CID 122525825) has the molecular formula C24H18Cl2N4O6 and a molecular weight of 529.34 g/mol. Its IUPAC name is [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate
PubChem CID122525825
Molecular FormulaC24H18Cl2N4O6
Molecular Weight529.34 g/mol
Exact Mass528.06
IUPAC Name[5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(Cl)c(Cl)c4)ccc32)c(C)c1OC(=O)O
InChIInChI=1S/C24H18Cl2N4O6/c1-10-18(27-11(2)20(10)36-24(34)35)9-15-14-5-4-13(8-19(14)29-22(15)32)28-23(33)30-21(31)12-3-6-16(25)17(26)7-12/h3-9,27H,1-2H3,(H,29,32)(H,34,35)(H2,28,30,31,33)/b15-9-
InChIKeyMZLVEGZDRUTPNP-DHDCSXOGSA-N
XLogP5.45
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.34
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate with MolForge

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Related Compounds

5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 123598424
N-[[3-[(3,5-dimethyl-4-phenyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
CID 140665503
2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 71815637
3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 123665131
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
CID 140665474
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
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
2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 66675215
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
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-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]acetamide
CID 2360372
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate?
The IUPAC name of [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) is [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate?
The canonical SMILES for [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate is Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(Cl)c(Cl)c4)ccc32)c(C)c1OC(=O)O.
What is the InChIKey of [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate?
The InChIKey is MZLVEGZDRUTPNP-DHDCSXOGSA-N. The full InChI is InChI=1S/C24H18Cl2N4O6/c1-10-18(27-11(2)20(10)36-24(34)35)9-15-14-5-4-13(8-19(14)29-22(15)32)28-23(33)30-21(31)12-3-6-16(25)17(26)7-12/h3-9,27H,1-2H3,(H,29,32)(H,34,35)(H2,28,30,31,33)/b15-9-.
What are the key properties of [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate?
[5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate has a molecular weight of 529.34 g/mol, XLogP of 5.45, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-[6-[(3,4-dichlorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl] hydrogen carbonate is sourced from PubChem (CID 122525825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).