5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide

C20H19N7O3 — CID 11165629

IUPAC5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3cnc[nH]3)c[nH]1)C(=O)N2
InChIInChI=1S/C20H19N7O3/c21-20(30)26-12-1-2-17-15(6-12)16(19(29)27-17)7-14-5-11(8-24-14)18(28)23-4-3-13-9-22-10-25-13/h1-2,5-10,24H,3-4H2,(H,22,25)(H,23,28)(H,27,29)(H3,21,26,30)/b16-7-
InChIKeyOEVLFLMMFGQZDL-APSNUPSMSA-N
MW405.42 g/mol
LogP1.69
Rot. Bonds6

About 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide

5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 11165629) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID11165629
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3cnc[nH]3)c[nH]1)C(=O)N2
InChIInChI=1S/C20H19N7O3/c21-20(30)26-12-1-2-17-15(6-12)16(19(29)27-17)7-14-5-11(8-24-14)18(28)23-4-3-13-9-22-10-25-13/h1-2,5-10,24H,3-4H2,(H,22,25)(H,23,28)(H,27,29)(H3,21,26,30)/b16-7-
InChIKeyOEVLFLMMFGQZDL-APSNUPSMSA-N
XLogP1.69
TPSA157.79 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 11165629) is 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide is NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3cnc[nH]3)c[nH]1)C(=O)N2.
What is the InChIKey of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is OEVLFLMMFGQZDL-APSNUPSMSA-N. The full InChI is InChI=1S/C20H19N7O3/c21-20(30)26-12-1-2-17-15(6-12)16(19(29)27-17)7-14-5-11(8-24-14)18(28)23-4-3-13-9-22-10-25-13/h1-2,5-10,24H,3-4H2,(H,22,25)(H,23,28)(H,27,29)(H3,21,26,30)/b16-7-.
What are the key properties of 5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide?
5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 6 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-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 11165629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).