benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate

C22H18N2O3 — CID 58923983

IUPACbenzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C22H18N2O3/c1-14-11-20(22(26)27-13-15-7-3-2-4-8-15)23-19(14)12-17-16-9-5-6-10-18(16)24-21(17)25/h2-12,23H,13H2,1H3,(H,24,25)/b17-12-
InChIKeyOLIJMIBPFIOTCO-ATVHPVEESA-N
MW358.40 g/mol
LogP4.17
Rot. Bonds4

About benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate

benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 58923983) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
PubChem CID58923983
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Namebenzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C22H18N2O3/c1-14-11-20(22(26)27-13-15-7-3-2-4-8-15)23-19(14)12-17-16-9-5-6-10-18(16)24-21(17)25/h2-12,23H,13H2,1H3,(H,24,25)/b17-12-
InChIKeyOLIJMIBPFIOTCO-ATVHPVEESA-N
XLogP4.17
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate (CID 58923983) is benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate is Cc1cc(C(=O)OCc2ccccc2)[nH]c1/C=C1\C(=O)Nc2ccccc21.
What is the InChIKey of benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OLIJMIBPFIOTCO-ATVHPVEESA-N. The full InChI is InChI=1S/C22H18N2O3/c1-14-11-20(22(26)27-13-15-7-3-2-4-8-15)23-19(14)12-17-16-9-5-6-10-18(16)24-21(17)25/h2-12,23H,13H2,1H3,(H,24,25)/b17-12-.
What are the key properties of benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 58923983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).