5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide

C22H20N6O3 — CID 11750389

IUPAC5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2
InChIInChI=1S/C22H20N6O3/c23-22(31)27-15-1-2-19-17(10-15)18(21(30)28-19)11-16-9-14(12-26-16)20(29)25-8-5-13-3-6-24-7-4-13/h1-4,6-7,9-12,26H,5,8H2,(H,25,29)(H,28,30)(H3,23,27,31)/b18-11-
InChIKeyVYUCXCHYYRTQIX-WQRHYEAKSA-N
MW416.44 g/mol
LogP2.37
Rot. Bonds6

About 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 11750389) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID11750389
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2
InChIInChI=1S/C22H20N6O3/c23-22(31)27-15-1-2-19-17(10-15)18(21(30)28-19)11-16-9-14(12-26-16)20(29)25-8-5-13-3-6-24-7-4-13/h1-4,6-7,9-12,26H,5,8H2,(H,25,29)(H,28,30)(H3,23,27,31)/b18-11-
InChIKeyVYUCXCHYYRTQIX-WQRHYEAKSA-N
XLogP2.37
TPSA142.00 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CI 1044
CID 9843744
Tryptamide
CID 65768
1H-indole-3-carboxamide
CID 2192542
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
BX-517
CID 11161844
N-(1H-indol-5-yl)benzamide
CID 2814138
Elsubrutinib
CID 117773770
N-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-5-yl]acetamide
CID 11323104
2-(2-Quinolin-3-ylpyridin-4-YL)-1,5,6,7-tetrahydro-4H-pyrrolo(3,2-C)pyridin-4-one
CID 10389239
2-(2-(2-Fluorophenyl)pyridin-4-YL)-1,5,6,7-tetrahydro-4H-pyrrolo(3,2-C)pyridin-4-one
CID 11992146
N-(indol-3-ylglyoxylyl)benzylamine
CID 3149447
N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2068180

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 11750389) is 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide is NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2.
What is the InChIKey of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is VYUCXCHYYRTQIX-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H20N6O3/c23-22(31)27-15-1-2-19-17(10-15)18(21(30)28-19)11-16-9-14(12-26-16)20(29)25-8-5-13-3-6-24-7-4-13/h1-4,6-7,9-12,26H,5,8H2,(H,25,29)(H,28,30)(H3,23,27,31)/b18-11-.
What are the key properties of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide?
5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyridin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 11750389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).